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

C30H35FN6O2 — CID 11706421

IUPAC4-[[(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
SMILESO=c1[nH]c2cc(NCC3(O)CCCCC3)c(F)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H35FN6O2/c31-20-14-19-23(15-24(20)32-17-30(39)10-4-1-5-11-30)36-29(38)26(28-34-21-6-2-3-7-22(21)35-28)27(19)33-25-16-37-12-8-18(25)9-13-37/h2-3,6-7,14-15,18,25,32,39H,1,4-5,8-13,16-17H2,(H,34,35)(H2,33,36,38)/t25-/m0/s1
InChIKeyRGSOKBRLPAHQFI-VWLOTQADSA-N
MW530.65 g/mol
LogP4.82
Rot. Bonds6

About 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

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 (PubChem CID 11706421) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 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-[(1-hydroxycyclohexyl)methylamino]-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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one
PubChem CID11706421
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name4-[[(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
SMILESO=c1[nH]c2cc(NCC3(O)CCCCC3)c(F)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H35FN6O2/c31-20-14-19-23(15-24(20)32-17-30(39)10-4-1-5-11-30)36-29(38)26(28-34-21-6-2-3-7-22(21)35-28)27(19)33-25-16-37-12-8-18(25)9-13-37/h2-3,6-7,14-15,18,25,32,39H,1,4-5,8-13,16-17H2,(H,34,35)(H2,33,36,38)/t25-/m0/s1
InChIKeyRGSOKBRLPAHQFI-VWLOTQADSA-N
XLogP4.82
TPSA109.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[(1-hydroxycyclohexyl)methylamino]-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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one (CID 11706421) is 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.
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-[(1-hydroxycyclohexyl)methylamino]-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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one is O=c1[nH]c2cc(NCC3(O)CCCCC3)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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one?
The InChIKey is RGSOKBRLPAHQFI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35FN6O2/c31-20-14-19-23(15-24(20)32-17-30(39)10-4-1-5-11-30)36-29(38)26(28-34-21-6-2-3-7-22(21)35-28)27(19)33-25-16-37-12-8-18(25)9-13-37/h2-3,6-7,14-15,18,25,32,39H,1,4-5,8-13,16-17H2,(H,34,35)(H2,33,36,38)/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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one?
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 has a molecular weight of 530.65 g/mol, XLogP of 4.82, 6 rotatable bonds, 5 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-[(1-hydroxycyclohexyl)methylamino]-1H-quinolin-2-one is sourced from PubChem (CID 11706421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).