1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

C119H115Cl4F4N27O16 — CID 159705817

IUPAC1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCCC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)cn1)c1cc-2ccn1.COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C31H31ClFN7O3.C30H29ClFN7O4.C29H30ClFN8O4.C29H25ClFN5O5/c1-4-21(41)13-19-11-12-22-25(14-19)36-30(42)17(2)7-5-9-24(20-15-26(22)37-34-16-20)35-31(43)29-18(3)40(39-38-29)27-10-6-8-23(32)28(27)33;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26;1-40-26(37)13-17-7-8-19-18-9-10-32-23(14-18)21(5-3-11-41-29(39)35-22(19)12-17)34-28(38)24-15-36(16-33-24)25-6-2-4-20(30)27(25)31/h6,8,10-12,14-17,24H,4-5,7,9,13H2,1-3H3,(H,35,43)(H,36,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40);2,4,6-10,12,14-16,21H,3,5,11,13H2,1H3,(H,34,38)(H,35,39)/t17?,24-;16?,22-;15-,20+;21-/m1010/s1
InChIKeyMYERADVBPDSVIW-HPDXZEBWSA-N
MW2397.21 g/mol
LogP21.08
Rot. Bonds20

About 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (PubChem CID 159705817) has the molecular formula C119H115Cl4F4N27O16 and a molecular weight of 2397.21 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
PubChem CID159705817
Molecular FormulaC119H115Cl4F4N27O16
Molecular Weight2397.21 g/mol
Exact Mass2393.77
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCCC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)cn1)c1cc-2ccn1.COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C31H31ClFN7O3.C30H29ClFN7O4.C29H30ClFN8O4.C29H25ClFN5O5/c1-4-21(41)13-19-11-12-22-25(14-19)36-30(42)17(2)7-5-9-24(20-15-26(22)37-34-16-20)35-31(43)29-18(3)40(39-38-29)27-10-6-8-23(32)28(27)33;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26;1-40-26(37)13-17-7-8-19-18-9-10-32-23(14-18)21(5-3-11-41-29(39)35-22(19)12-17)34-28(38)24-15-36(16-33-24)25-6-2-4-20(30)27(25)31/h6,8,10-12,14-17,24H,4-5,7,9,13H2,1-3H3,(H,35,43)(H,36,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40);2,4,6-10,12,14-16,21H,3,5,11,13H2,1H3,(H,34,38)(H,35,39)/t17?,24-;16?,22-;15-,20+;21-/m1010/s1
InChIKeyMYERADVBPDSVIW-HPDXZEBWSA-N
XLogP21.08
TPSA553.11 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms170
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002397.21
LogP ≤ 521.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (CID 159705817) is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is CCC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)cn1)c1cc-2ccn1.COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The InChIKey is MYERADVBPDSVIW-HPDXZEBWSA-N. The full InChI is InChI=1S/C31H31ClFN7O3.C30H29ClFN7O4.C29H30ClFN8O4.C29H25ClFN5O5/c1-4-21(41)13-19-11-12-22-25(14-19)36-30(42)17(2)7-5-9-24(20-15-26(22)37-34-16-20)35-31(43)29-18(3)40(39-38-29)27-10-6-8-23(32)28(27)33;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26;1-40-26(37)13-17-7-8-19-18-9-10-32-23(14-18)21(5-3-11-41-29(39)35-22(19)12-17)34-28(38)24-15-36(16-33-24)25-6-2-4-20(30)27(25)31/h6,8,10-12,14-17,24H,4-5,7,9,13H2,1-3H3,(H,35,43)(H,36,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40);2,4,6-10,12,14-16,21H,3,5,11,13H2,1H3,(H,34,38)(H,35,39)/t17?,24-;16?,22-;15-,20+;21-/m1010/s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate has a molecular weight of 2397.21 g/mol, XLogP of 21.08, 20 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14R)-10-methyl-9-oxo-5-(2-oxobutyl)-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl]triazole-4-carboxamide;methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is sourced from PubChem (CID 159705817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).