3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid

C30H26FN5O3 — CID 89453610

IUPAC3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c1
InChIInChI=1S/C30H26FN5O3/c31-21-14-24-20(13-19(21)17-4-3-5-18(12-17)30(38)39)27(32-25-15-36-10-8-16(25)9-11-36)26(29(37)35-24)28-33-22-6-1-2-7-23(22)34-28/h1-7,12-14,16,25H,8-11,15H2,(H,33,34)(H,38,39)(H2,32,35,37)/t25-/m1/s1
InChIKeyXMVZQFCRGXFESC-RUZDIDTESA-N
MW523.57 g/mol
LogP5.08
Rot. Bonds5

About 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid

3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid (PubChem CID 89453610) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid
PubChem CID89453610
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c1
InChIInChI=1S/C30H26FN5O3/c31-21-14-24-20(13-19(21)17-4-3-5-18(12-17)30(38)39)27(32-25-15-36-10-8-16(25)9-11-36)26(29(37)35-24)28-33-22-6-1-2-7-23(22)34-28/h1-7,12-14,16,25H,8-11,15H2,(H,33,34)(H,38,39)(H2,32,35,37)/t25-/m1/s1
InChIKeyXMVZQFCRGXFESC-RUZDIDTESA-N
XLogP5.08
TPSA114.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid (CID 89453610) is 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2F)c1.
What is the InChIKey of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid?
The InChIKey is XMVZQFCRGXFESC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H26FN5O3/c31-21-14-24-20(13-19(21)17-4-3-5-18(12-17)30(38)39)27(32-25-15-36-10-8-16(25)9-11-36)26(29(37)35-24)28-33-22-6-1-2-7-23(22)34-28/h1-7,12-14,16,25H,8-11,15H2,(H,33,34)(H,38,39)(H2,32,35,37)/t25-/m1/s1.
What are the key properties of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid?
3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid has a molecular weight of 523.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 89453610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).