methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate

C31H29FN6O3 — CID 136599597

IUPACmethyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3c2F)c(N)c1
InChIInChI=1S/C31H29FN6O3/c1-41-31(40)17-6-7-18(20(33)14-17)19-8-9-23-25(27(19)32)28(34-24-15-38-12-10-16(24)11-13-38)26(30(39)37-23)29-35-21-4-2-3-5-22(21)36-29/h2-9,14,16,24H,10-13,15,33H2,1H3,(H,35,36)(H2,34,37,39)/t24-/m0/s1
InChIKeyBCCHGXPLQSUIOJ-DEOSSOPVSA-N
MW552.61 g/mol
LogP4.75
Rot. Bonds5

About methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate

methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (PubChem CID 136599597) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
PubChem CID136599597
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Namemethyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3c2F)c(N)c1
InChIInChI=1S/C31H29FN6O3/c1-41-31(40)17-6-7-18(20(33)14-17)19-8-9-23-25(27(19)32)28(34-24-15-38-12-10-16(24)11-13-38)26(30(39)37-23)29-35-21-4-2-3-5-22(21)36-29/h2-9,14,16,24H,10-13,15,33H2,1H3,(H,35,36)(H2,34,37,39)/t24-/m0/s1
InChIKeyBCCHGXPLQSUIOJ-DEOSSOPVSA-N
XLogP4.75
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate (CID 136599597) is methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3c2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
The InChIKey is BCCHGXPLQSUIOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-41-31(40)17-6-7-18(20(33)14-17)19-8-9-23-25(27(19)32)28(34-24-15-38-12-10-16(24)11-13-38)26(30(39)37-23)29-35-21-4-2-3-5-22(21)36-29/h2-9,14,16,24H,10-13,15,33H2,1H3,(H,35,36)(H2,34,37,39)/t24-/m0/s1.
What are the key properties of methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate?
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate has a molecular weight of 552.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-fluoro-2-oxo-1H-quinolin-6-yl]benzoate is sourced from PubChem (CID 136599597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).