3-[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]propanoic acid

C69H60F3N9O12 — CID 162092841

IUPAC3-[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]propanoic acid
SMILESO=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/3C23H20FN3O4/c3*24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h3*1-8,19H,9-13H2,(H,28,29)
InChIKeyZDVSDHZCJAPQJU-UHFFFAOYSA-N
MW1264.28 g/mol
LogP8.98
Rot. Bonds15

About 3-[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]propanoic acid

3-[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]propanoic acid (PubChem CID 162092841) has the molecular formula C69H60F3N9O12 and a molecular weight of 1264.28 g/mol. Its IUPAC name is 3-[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]propanoic acid.

Molecular Properties

Compound Name3-[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]propanoic acid
PubChem CID162092841
Molecular FormulaC69H60F3N9O12
Molecular Weight1264.28 g/mol
Exact Mass1263.43
IUPAC Name3-[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]propanoic acid
SMILESO=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/3C23H20FN3O4/c3*24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h3*1-8,19H,9-13H2,(H,28,29)
InChIKeyZDVSDHZCJAPQJU-UHFFFAOYSA-N
XLogP8.98
TPSA248.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.28
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propanoic acid?
The IUPAC name of 3-[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]propanoic acid (CID 162092841) is 3-[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]propanoic acid.
What is the SMILES notation for 3-[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]propanoic acid?
The canonical SMILES for 3-[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]propanoic acid is O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.
What is the InChIKey of 3-[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]propanoic acid?
The InChIKey is ZDVSDHZCJAPQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H20FN3O4/c3*24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h3*1-8,19H,9-13H2,(H,28,29).
What are the key properties of 3-[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]propanoic acid?
3-[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]propanoic acid has a molecular weight of 1264.28 g/mol, XLogP of 8.98, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propanoic acid is sourced from PubChem (CID 162092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).