[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C29H27FN6 — CID 171409996

IUPAC[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCn1cnc2ccc(-c3ccc4nc(N5CCC6C(C5)[C@@]6(CN)c5ccccc5F)cnc4c3)cc21
InChIInChI=1S/C29H27FN6/c1-35-17-33-25-9-7-19(13-27(25)35)18-6-8-24-26(12-18)32-14-28(34-24)36-11-10-20-22(15-36)29(20,16-31)21-4-2-3-5-23(21)30/h2-9,12-14,17,20,22H,10-11,15-16,31H2,1H3/t20?,22?,29-/m1/s1
InChIKeyYEVRMHDXQCXSLT-OHXIZEMESA-N
MW478.58 g/mol
LogP4.68
Rot. Bonds4

About [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171409996) has the molecular formula C29H27FN6 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171409996
Molecular FormulaC29H27FN6
Molecular Weight478.58 g/mol
Exact Mass478.23
IUPAC Name[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCn1cnc2ccc(-c3ccc4nc(N5CCC6C(C5)[C@@]6(CN)c5ccccc5F)cnc4c3)cc21
InChIInChI=1S/C29H27FN6/c1-35-17-33-25-9-7-19(13-27(25)35)18-6-8-24-26(12-18)32-14-28(34-24)36-11-10-20-22(15-36)29(20,16-31)21-4-2-3-5-23(21)30/h2-9,12-14,17,20,22H,10-11,15-16,31H2,1H3/t20?,22?,29-/m1/s1
InChIKeyYEVRMHDXQCXSLT-OHXIZEMESA-N
XLogP4.68
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.68
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-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171409996) is [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-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-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cn1cnc2ccc(-c3ccc4nc(N5CCC6C(C5)[C@@]6(CN)c5ccccc5F)cnc4c3)cc21.
What is the InChIKey of [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is YEVRMHDXQCXSLT-OHXIZEMESA-N. The full InChI is InChI=1S/C29H27FN6/c1-35-17-33-25-9-7-19(13-27(25)35)18-6-8-24-26(12-18)32-14-28(34-24)36-11-10-20-22(15-36)29(20,16-31)21-4-2-3-5-23(21)30/h2-9,12-14,17,20,22H,10-11,15-16,31H2,1H3/t20?,22?,29-/m1/s1.
What are the key properties of [(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(7R)-7-(2-fluorophenyl)-3-[6-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 478.58 g/mol, XLogP of 4.68, 4 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-(3-methylbenzimidazol-5-yl)quinoxalin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171409996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).