[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C31H28FN5O — CID 171409992

IUPAC[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1cc(-c2ccc3nc(N4CCC5C(C4)[C@@]5(CN)c4ccccc4F)cnc3c2)cc2cccnc12
InChIInChI=1S/C31H28FN5O/c1-38-28-15-21(13-20-5-4-11-34-30(20)28)19-8-9-26-27(14-19)35-16-29(36-26)37-12-10-22-24(17-37)31(22,18-33)23-6-2-3-7-25(23)32/h2-9,11,13-16,22,24H,10,12,17-18,33H2,1H3/t22?,24?,31-/m1/s1
InChIKeyCXCUKFWLDULWCK-DEKLTOKPSA-N
MW505.60 g/mol
LogP5.35
Rot. Bonds5

About [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171409992) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171409992
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1cc(-c2ccc3nc(N4CCC5C(C4)[C@@]5(CN)c4ccccc4F)cnc3c2)cc2cccnc12
InChIInChI=1S/C31H28FN5O/c1-38-28-15-21(13-20-5-4-11-34-30(20)28)19-8-9-26-27(14-19)35-16-29(36-26)37-12-10-22-24(17-37)31(22,18-33)23-6-2-3-7-25(23)32/h2-9,11,13-16,22,24H,10,12,17-18,33H2,1H3/t22?,24?,31-/m1/s1
InChIKeyCXCUKFWLDULWCK-DEKLTOKPSA-N
XLogP5.35
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171409992) is [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is COc1cc(-c2ccc3nc(N4CCC5C(C4)[C@@]5(CN)c4ccccc4F)cnc3c2)cc2cccnc12.
What is the InChIKey of [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is CXCUKFWLDULWCK-DEKLTOKPSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-38-28-15-21(13-20-5-4-11-34-30(20)28)19-8-9-26-27(14-19)35-16-29(36-26)37-12-10-22-24(17-37)31(22,18-33)23-6-2-3-7-25(23)32/h2-9,11,13-16,22,24H,10,12,17-18,33H2,1H3/t22?,24?,31-/m1/s1.
What are the key properties of [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 505.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-fluorophenyl)-3-[6-(8-methoxyquinolin-6-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171409992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).