4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one

C29H34FN7O — CID 89453719

IUPAC4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(NCCN3CCCC3)c(F)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H34FN7O/c30-20-15-19-23(16-24(20)31-9-14-36-10-3-4-11-36)35-29(38)26(28-33-21-5-1-2-6-22(21)34-28)27(19)32-25-17-37-12-7-18(25)8-13-37/h1-2,5-6,15-16,18,25,31H,3-4,7-14,17H2,(H,33,34)(H2,32,35,38)/t25-/m0/s1
InChIKeyDFXCHNIXWXFSDW-VWLOTQADSA-N
MW515.64 g/mol
LogP4.22
Rot. Bonds7

About 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one (PubChem CID 89453719) has the molecular formula C29H34FN7O and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one
PubChem CID89453719
Molecular FormulaC29H34FN7O
Molecular Weight515.64 g/mol
Exact Mass515.28
IUPAC Name4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(NCCN3CCCC3)c(F)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H34FN7O/c30-20-15-19-23(16-24(20)31-9-14-36-10-3-4-11-36)35-29(38)26(28-33-21-5-1-2-6-22(21)34-28)27(19)32-25-17-37-12-7-18(25)8-13-37/h1-2,5-6,15-16,18,25,31H,3-4,7-14,17H2,(H,33,34)(H2,32,35,38)/t25-/m0/s1
InChIKeyDFXCHNIXWXFSDW-VWLOTQADSA-N
XLogP4.22
TPSA92.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
CID 89453736
N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide
CID 89453371
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one
CID 11706421
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-(diethylamino)-6-fluoro-1H-quinolin-2-one
CID 90309230
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
CID 89453662
ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate
CID 89454153
ethyl 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]piperidine-4-carboxylate
CID 23517341
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
CID 135520151
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
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
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one
CID 136599616
methyl 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
CID 89453830

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one?
The IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one (CID 89453719) is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one is O=c1[nH]c2cc(NCCN3CCCC3)c(F)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one?
The InChIKey is DFXCHNIXWXFSDW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34FN7O/c30-20-15-19-23(16-24(20)31-9-14-36-10-3-4-11-36)35-29(38)26(28-33-21-5-1-2-6-22(21)34-28)27(19)32-25-17-37-12-7-18(25)8-13-37/h1-2,5-6,15-16,18,25,31H,3-4,7-14,17H2,(H,33,34)(H2,32,35,38)/t25-/m0/s1.
What are the key properties of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one?
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one has a molecular weight of 515.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-pyrrolidin-1-ylethylamino)-1H-quinolin-2-one is sourced from PubChem (CID 89453719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).