tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid

C80H87F3N12O13 — CID 160568336

IUPACtert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CCN1C(=O)C2N(Cc3c(c4cccnc4n3Cc3ccc(F)cc3)C2(C)C)C1=O.CC(C)(C)OC(=O)CCOC#N.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CN2C(=O)N(CCC(=O)O)C(=O)C21.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CNC1C(=O)O
InChIInChI=1S/C28H31FN4O4.C24H23FN4O4.C20H20FN3O2.C8H13NO3/c1-27(2,3)37-21(34)12-14-31-25(35)23-28(4,5)22-19-7-6-13-30-24(19)32(20(22)16-33(23)26(31)36)15-17-8-10-18(29)11-9-17;1-24(2)19-16-4-3-10-26-21(16)28(12-14-5-7-15(25)8-6-14)17(19)13-29-20(24)22(32)27(23(29)33)11-9-18(30)31;1-20(2)16-14-4-3-9-22-18(14)24(11-12-5-7-13(21)8-6-12)15(16)10-23-17(20)19(25)26;1-8(2,3)12-7(10)4-5-11-6-9/h6-11,13,23H,12,14-16H2,1-5H3;3-8,10,20H,9,11-13H2,1-2H3,(H,30,31);3-9,17,23H,10-11H2,1-2H3,(H,25,26);4-5H2,1-3H3
InChIKeyRAFJAXKFHOFGJZ-UHFFFAOYSA-N
MW1481.64 g/mol
LogP11.78
Rot. Bonds16

About tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid

tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid (PubChem CID 160568336) has the molecular formula C80H87F3N12O13 and a molecular weight of 1481.64 g/mol. Its IUPAC name is tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
PubChem CID160568336
Molecular FormulaC80H87F3N12O13
Molecular Weight1481.64 g/mol
Exact Mass1480.65
IUPAC Nametert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CCN1C(=O)C2N(Cc3c(c4cccnc4n3Cc3ccc(F)cc3)C2(C)C)C1=O.CC(C)(C)OC(=O)CCOC#N.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CN2C(=O)N(CCC(=O)O)C(=O)C21.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CNC1C(=O)O
InChIInChI=1S/C28H31FN4O4.C24H23FN4O4.C20H20FN3O2.C8H13NO3/c1-27(2,3)37-21(34)12-14-31-25(35)23-28(4,5)22-19-7-6-13-30-24(19)32(20(22)16-33(23)26(31)36)15-17-8-10-18(29)11-9-17;1-24(2)19-16-4-3-10-26-21(16)28(12-14-5-7-15(25)8-6-14)17(19)13-29-20(24)22(32)27(23(29)33)11-9-18(30)31;1-20(2)16-14-4-3-9-22-18(14)24(11-12-5-7-13(21)8-6-12)15(16)10-23-17(20)19(25)26;1-8(2,3)12-7(10)4-5-11-6-9/h6-11,13,23H,12,14-16H2,1-5H3;3-8,10,20H,9,11-13H2,1-2H3,(H,30,31);3-9,17,23H,10-11H2,1-2H3,(H,25,26);4-5H2,1-3H3
InChIKeyRAFJAXKFHOFGJZ-UHFFFAOYSA-N
XLogP11.78
TPSA306.95 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.64
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
tert-butyl (2S)-2-[methyl-(1-methylpyrrolo[2,3-b]pyridin-6-yl)carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)acetyl]pyrrolidine-1-carboxylate;(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-N-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 167589566
tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 157812147
8-[(4-fluorophenyl)methyl]-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
CID 157933614
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-cyanatopropanoate;tert-butyl 3-[(15S)-8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;(3S)-9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;methane;(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 158147993
(5R,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(5S,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-methyl-2-azaspiro[4.5]decan-3-one;(5R,7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-methyl-2-azaspiro[4.5]decan-3-one;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455703
benzyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;benzyl 6-[[(2R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-fluoropyrrolidine-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate;benzyl 6-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate;benzyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-(7H-cyclopenta[b]pyridin-2-yl)acetate;7H-cyclopenta[b]pyridin-2-amine
CID 158885418
(5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate
CID 159191303
(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate
CID 159197201
(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;(4S)-8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-8-(hydroxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid;(4S)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid
CID 159835209
2-amino-3-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methylbutanoic acid;1-(bromomethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetonitrile;2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanal;2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanenitrile;5-[2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]propan-2-yl]imidazolidine-2,4-dione;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 160357126
4-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[3-[(3,3-dimethylcyclobutyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide;methyl 4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexane-1-carboxylate
CID 160564818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?
The IUPAC name of tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid (CID 160568336) is tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid.
What is the SMILES notation for tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?
The canonical SMILES for tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid is CC(C)(C)OC(=O)CCN1C(=O)C2N(Cc3c(c4cccnc4n3Cc3ccc(F)cc3)C2(C)C)C1=O.CC(C)(C)OC(=O)CCOC#N.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CN2C(=O)N(CCC(=O)O)C(=O)C21.CC1(C)c2c(n(Cc3ccc(F)cc3)c3ncccc23)CNC1C(=O)O.
What is the InChIKey of tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?
The InChIKey is RAFJAXKFHOFGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4.C24H23FN4O4.C20H20FN3O2.C8H13NO3/c1-27(2,3)37-21(34)12-14-31-25(35)23-28(4,5)22-19-7-6-13-30-24(19)32(20(22)16-33(23)26(31)36)15-17-8-10-18(29)11-9-17;1-24(2)19-16-4-3-10-26-21(16)28(12-14-5-7-15(25)8-6-14)17(19)13-29-20(24)22(32)27(23(29)33)11-9-18(30)31;1-20(2)16-14-4-3-9-22-18(14)24(11-12-5-7-13(21)8-6-12)15(16)10-23-17(20)19(25)26;1-8(2,3)12-7(10)4-5-11-6-9/h6-11,13,23H,12,14-16H2,1-5H3;3-8,10,20H,9,11-13H2,1-2H3,(H,30,31);3-9,17,23H,10-11H2,1-2H3,(H,25,26);4-5H2,1-3H3.
What are the key properties of tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid?
tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid has a molecular weight of 1481.64 g/mol, XLogP of 11.78, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyanatopropanoate;tert-butyl 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate;3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoic acid;8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylic acid is sourced from PubChem (CID 160568336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).