4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile

C30H25FN4O — CID 135339808

IUPAC4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)ccc2-c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C30H25FN4O/c31-28-14-19(3-4-22(28)17-32)27-13-21(30(36)35-24-7-8-25(35)16-23(33)15-24)5-9-26(27)18-6-10-29-20(12-18)2-1-11-34-29/h1-6,9-14,23-25H,7-8,15-16,33H2/t23?,24-,25+
InChIKeyXRGHLJKTNSLWHW-QILAJZQNSA-N
MW476.56 g/mol
LogP5.67
Rot. Bonds3

About 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile (PubChem CID 135339808) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
PubChem CID135339808
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)ccc2-c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C30H25FN4O/c31-28-14-19(3-4-22(28)17-32)27-13-21(30(36)35-24-7-8-25(35)16-23(33)15-24)5-9-26(27)18-6-10-29-20(12-18)2-1-11-34-29/h1-6,9-14,23-25H,7-8,15-16,33H2/t23?,24-,25+
InChIKeyXRGHLJKTNSLWHW-QILAJZQNSA-N
XLogP5.67
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339648
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339712
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339713
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
CID 137355289
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
CID 135339397
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339669
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339815
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
CID 175833659

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile (CID 135339808) is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(N)C4)ccc2-c2ccc3ncccc3c2)cc1F.
What is the InChIKey of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile?
The InChIKey is XRGHLJKTNSLWHW-QILAJZQNSA-N. The full InChI is InChI=1S/C30H25FN4O/c31-28-14-19(3-4-22(28)17-32)27-13-21(30(36)35-24-7-8-25(35)16-23(33)15-24)5-9-26(27)18-6-10-29-20(12-18)2-1-11-34-29/h1-6,9-14,23-25H,7-8,15-16,33H2/t23?,24-,25+.
What are the key properties of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile?
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile has a molecular weight of 476.56 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).