ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid

C50H48F2N6O8 — CID 159396948

IUPACethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
SMILESCCOC(=O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O.O=C(O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O
InChIInChI=1S/C26H26FN3O4.C24H22FN3O4/c1-2-34-25(32)11-12-28-16-24(31)30-15-23-20(13-22(30)26(28)33)19-5-3-4-6-21(19)29(23)14-17-7-9-18(27)10-8-17;25-16-7-5-15(6-8-16)12-27-19-4-2-1-3-17(19)18-11-20-24(32)26(10-9-23(30)31)14-22(29)28(20)13-21(18)27/h3-10,22H,2,11-16H2,1H3;1-8,20H,9-14H2,(H,30,31)
InChIKeyLMVPVCRUYPBTBA-UHFFFAOYSA-N
MW898.96 g/mol
LogP5.28
Rot. Bonds11

About ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid

ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid (PubChem CID 159396948) has the molecular formula C50H48F2N6O8 and a molecular weight of 898.96 g/mol. Its IUPAC name is ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
PubChem CID159396948
Molecular FormulaC50H48F2N6O8
Molecular Weight898.96 g/mol
Exact Mass898.35
IUPAC Nameethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
SMILESCCOC(=O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O.O=C(O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O
InChIInChI=1S/C26H26FN3O4.C24H22FN3O4/c1-2-34-25(32)11-12-28-16-24(31)30-15-23-20(13-22(30)26(28)33)19-5-3-4-6-21(19)29(23)14-17-7-9-18(27)10-8-17;25-16-7-5-15(6-8-16)12-27-19-4-2-1-3-17(19)18-11-20-24(32)26(10-9-23(30)31)14-22(29)28(20)13-21(18)27/h3-10,22H,2,11-16H2,1H3;1-8,20H,9-14H2,(H,30,31)
InChIKeyLMVPVCRUYPBTBA-UHFFFAOYSA-N
XLogP5.28
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.96
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 158237461
2-[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]acetic acid
CID 118103510
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 118884643
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392
tert-butyl 4-[[6-(3-methylbutyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoate
CID 130238478
3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
CID 123294713
tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)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;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-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-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride
CID 161013728
2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
CID 118103447
(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 134594509
N-hydroxy-4-[(6-methyl-4,7-dioxo-3,6,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),13,15,17-tetraen-19-yl)methyl]benzamide
CID 130265519

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid?
The IUPAC name of ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid (CID 159396948) is ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid.
What is the SMILES notation for ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid?
The canonical SMILES for ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid is CCOC(=O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O.O=C(O)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)CC2C1=O.
What is the InChIKey of ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid?
The InChIKey is LMVPVCRUYPBTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4.C24H22FN3O4/c1-2-34-25(32)11-12-28-16-24(31)30-15-23-20(13-22(30)26(28)33)19-5-3-4-6-21(19)29(23)14-17-7-9-18(27)10-8-17;25-16-7-5-15(6-8-16)12-27-19-4-2-1-3-17(19)18-11-20-24(32)26(10-9-23(30)31)14-22(29)28(20)13-21(18)27/h3-10,22H,2,11-16H2,1H3;1-8,20H,9-14H2,(H,30,31).
What are the key properties of ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid?
ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid has a molecular weight of 898.96 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid is sourced from PubChem (CID 159396948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).