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

C29H32FN7O2 — CID 89453560

IUPACN-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@@H]4CN5CCC4CC5)c3cc2F)C1
InChIInChI=1S/C29H32FN7O2/c1-16(38)31-18-8-11-37(14-18)25-13-23-19(12-20(25)30)27(32-24-15-36-9-6-17(24)7-10-36)26(29(39)35-23)28-33-21-4-2-3-5-22(21)34-28/h2-5,12-13,17-18,24H,6-11,14-15H2,1H3,(H,31,38)(H,33,34)(H2,32,35,39)/t18-,24+/m0/s1
InChIKeyRVNGCCHKHYZBQH-MHECFPHRSA-N
MW529.62 g/mol
LogP3.43
Rot. Bonds5

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

N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 89453560) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID89453560
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC NameN-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@@H]4CN5CCC4CC5)c3cc2F)C1
InChIInChI=1S/C29H32FN7O2/c1-16(38)31-18-8-11-37(14-18)25-13-23-19(12-20(25)30)27(32-24-15-36-9-6-17(24)7-10-36)26(29(39)35-23)28-33-21-4-2-3-5-22(21)34-28/h2-5,12-13,17-18,24H,6-11,14-15H2,1H3,(H,31,38)(H,33,34)(H2,32,35,39)/t18-,24+/m0/s1
InChIKeyRVNGCCHKHYZBQH-MHECFPHRSA-N
XLogP3.43
TPSA109.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide 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 N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide (CID 89453560) is N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@@H]4CN5CCC4CC5)c3cc2F)C1.
What is the InChIKey of N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is RVNGCCHKHYZBQH-MHECFPHRSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-16(38)31-18-8-11-37(14-18)25-13-23-19(12-20(25)30)27(32-24-15-36-9-6-17(24)7-10-36)26(29(39)35-23)28-33-21-4-2-3-5-22(21)34-28/h2-5,12-13,17-18,24H,6-11,14-15H2,1H3,(H,31,38)(H,33,34)(H2,32,35,39)/t18-,24+/m0/s1.
What are the key properties of N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 529.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 89453560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).