3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid

C36H30FN7O3 — CID 129057691

IUPAC3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)c(-c4cccc(C(=O)O)c4)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C36H30FN7O3/c1-42-34(45)31-32(38-24-10-3-2-4-11-24)43(41-33(31)44-29-14-6-13-28(29)40-36(42)44)20-21-16-17-25(27-12-7-15-30(37)39-27)26(18-21)22-8-5-9-23(19-22)35(46)47/h2-5,7-12,15-19,28-29,38H,6,13-14,20H2,1H3,(H,46,47)/t28-,29+/m1/s1
InChIKeyCWZTXFYVEJWPNQ-WDYNHAJCSA-N
MW627.68 g/mol
LogP6.42
Rot. Bonds7

About 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid

3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid (PubChem CID 129057691) has the molecular formula C36H30FN7O3 and a molecular weight of 627.68 g/mol. Its IUPAC name is 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid
PubChem CID129057691
Molecular FormulaC36H30FN7O3
Molecular Weight627.68 g/mol
Exact Mass627.24
IUPAC Name3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)c(-c4cccc(C(=O)O)c4)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C36H30FN7O3/c1-42-34(45)31-32(38-24-10-3-2-4-11-24)43(41-33(31)44-29-14-6-13-28(29)40-36(42)44)20-21-16-17-25(27-12-7-15-30(37)39-27)26(18-21)22-8-5-9-23(19-22)35(46)47/h2-5,7-12,15-19,28-29,38H,6,13-14,20H2,1H3,(H,46,47)/t28-,29+/m1/s1
InChIKeyCWZTXFYVEJWPNQ-WDYNHAJCSA-N
XLogP6.42
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid?
The IUPAC name of 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid (CID 129057691) is 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid?
The canonical SMILES for 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)c(-c4cccc(C(=O)O)c4)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid?
The InChIKey is CWZTXFYVEJWPNQ-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H30FN7O3/c1-42-34(45)31-32(38-24-10-3-2-4-11-24)43(41-33(31)44-29-14-6-13-28(29)40-36(42)44)20-21-16-17-25(27-12-7-15-30(37)39-27)26(18-21)22-8-5-9-23(19-22)35(46)47/h2-5,7-12,15-19,28-29,38H,6,13-14,20H2,1H3,(H,46,47)/t28-,29+/m1/s1.
What are the key properties of 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid?
3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid has a molecular weight of 627.68 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]-2-(6-fluoro-2-pyridinyl)phenyl]benzoic acid is sourced from PubChem (CID 129057691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).