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

C25H27FN6O2 — CID 89453736

IUPAC4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(NCCO)c(F)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27FN6O2/c26-16-11-15-19(12-20(16)27-7-10-33)31-25(34)22(24-29-17-3-1-2-4-18(17)30-24)23(15)28-21-13-32-8-5-14(21)6-9-32/h1-4,11-12,14,21,27,33H,5-10,13H2,(H,29,30)(H2,28,31,34)/t21-/m1/s1
InChIKeyAMRYDNUCOQPFQU-OAQYLSRUSA-N
MW462.53 g/mol
LogP3.12
Rot. Bonds6

About 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

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 (PubChem CID 89453736) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
PubChem CID89453736
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(NCCO)c(F)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27FN6O2/c26-16-11-15-19(12-20(16)27-7-10-33)31-25(34)22(24-29-17-3-1-2-4-18(17)30-24)23(15)28-21-13-32-8-5-14(21)6-9-32/h1-4,11-12,14,21,27,33H,5-10,13H2,(H,29,30)(H2,28,31,34)/t21-/m1/s1
InChIKeyAMRYDNUCOQPFQU-OAQYLSRUSA-N
XLogP3.12
TPSA109.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2cc(NCCO)c(F)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 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?
The InChIKey is AMRYDNUCOQPFQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-16-11-15-19(12-20(16)27-7-10-33)31-25(34)22(24-29-17-3-1-2-4-18(17)30-24)23(15)28-21-13-32-8-5-14(21)6-9-32/h1-4,11-12,14,21,27,33H,5-10,13H2,(H,29,30)(H2,28,31,34)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89453736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).