3-[(15S)-8-[(6-fluoro-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

C22H19FN4O4 — CID 118103479

IUPAC3-[(15S)-8-[(6-fluoro-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
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)nc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C22H19FN4O4/c23-19-6-5-13(10-24-19)11-26-16-4-2-1-3-14(16)15-9-17-21(30)25(8-7-20(28)29)22(31)27(17)12-18(15)26/h1-6,10,17H,7-9,11-12H2,(H,28,29)/t17-/m0/s1
InChIKeyPYWWVCQEMKEUMW-KRWDZBQOSA-N
MW422.42 g/mol
LogP2.39
Rot. Bonds5

About 3-[(15S)-8-[(6-fluoro-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

3-[(15S)-8-[(6-fluoro-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 (PubChem CID 118103479) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[(15S)-8-[(6-fluoro-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.

Molecular Properties

Compound Name3-[(15S)-8-[(6-fluoro-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
PubChem CID118103479
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name3-[(15S)-8-[(6-fluoro-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
SMILESO=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)nc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C22H19FN4O4/c23-19-6-5-13(10-24-19)11-26-16-4-2-1-3-14(16)15-9-17-21(30)25(8-7-20(28)29)22(31)27(17)12-18(15)26/h1-6,10,17H,7-9,11-12H2,(H,28,29)/t17-/m0/s1
InChIKeyPYWWVCQEMKEUMW-KRWDZBQOSA-N
XLogP2.39
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-[(15S)-8-[(6-fluoro-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 with MolForge

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Related Compounds

3-[(11as)-6-(4-Fluorobenzyl)-1,3-Dioxo-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indol-2(3h)-Yl]propanoic Acid
CID 91936958
(11as)-6-(4-Fluorobenzyl)-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indole-1,3(2h)-Dione
CID 91936959
1,3-dimethyl-5-({1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1H-indol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2937573
(10R,15R)-13-butyl-10-pyridin-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10861683
(10R,15R)-13-butyl-10-pyridin-4-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 44359983
13-Butyl-10-pyridin-4-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70691464
N-(2,4-difluorophenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4328426
(5E)-1-(2-fluorophenyl)-5-({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 6002631
(5E)-1-(2-fluorophenyl)-5-({1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-indol-3-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 46498942
(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 46853713
(3R)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 46853734
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042520

Frequently Asked Questions

What is the IUPAC name of 3-[(15S)-8-[(6-fluoro-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?
The IUPAC name of 3-[(15S)-8-[(6-fluoro-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 (CID 118103479) is 3-[(15S)-8-[(6-fluoro-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.
What is the SMILES notation for 3-[(15S)-8-[(6-fluoro-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?
The canonical SMILES for 3-[(15S)-8-[(6-fluoro-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 is O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)nc4)c4ccccc34)CN2C1=O.
What is the InChIKey of 3-[(15S)-8-[(6-fluoro-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?
The InChIKey is PYWWVCQEMKEUMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-19-6-5-13(10-24-19)11-26-16-4-2-1-3-14(16)15-9-17-21(30)25(8-7-20(28)29)22(31)27(17)12-18(15)26/h1-6,10,17H,7-9,11-12H2,(H,28,29)/t17-/m0/s1.
What are the key properties of 3-[(15S)-8-[(6-fluoro-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?
3-[(15S)-8-[(6-fluoro-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 has a molecular weight of 422.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15S)-8-[(6-fluoro-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 is sourced from PubChem (CID 118103479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).