[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C40H38FN5O — CID 5276201

IUPAC[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)nc(-c2cc4ccc(-c5ccccc5-c5ccccc5)nc4cc2F)n3C2CCCCC2)CC1
InChIInChI=1S/C40H38FN5O/c1-44-20-22-45(23-21-44)40(47)29-17-19-38-37(25-29)43-39(46(38)30-12-6-3-7-13-30)33-24-28-16-18-35(42-36(28)26-34(33)41)32-15-9-8-14-31(32)27-10-4-2-5-11-27/h2,4-5,8-11,14-19,24-26,30H,3,6-7,12-13,20-23H2,1H3
InChIKeyKKPLFFNQEPWWMW-UHFFFAOYSA-N
MW623.78 g/mol
LogP8.62
Rot. Bonds5

About [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 5276201) has the molecular formula C40H38FN5O and a molecular weight of 623.78 g/mol. Its IUPAC name is [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID5276201
Molecular FormulaC40H38FN5O
Molecular Weight623.78 g/mol
Exact Mass623.31
IUPAC Name[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)nc(-c2cc4ccc(-c5ccccc5-c5ccccc5)nc4cc2F)n3C2CCCCC2)CC1
InChIInChI=1S/C40H38FN5O/c1-44-20-22-45(23-21-44)40(47)29-17-19-38-37(25-29)43-39(46(38)30-12-6-3-7-13-30)33-24-28-16-18-35(42-36(28)26-34(33)41)32-15-9-8-14-31(32)27-10-4-2-5-11-27/h2,4-5,8-11,14-19,24-26,30H,3,6-7,12-13,20-23H2,1H3
InChIKeyKKPLFFNQEPWWMW-UHFFFAOYSA-N
XLogP8.62
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 5276201) is [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)nc(-c2cc4ccc(-c5ccccc5-c5ccccc5)nc4cc2F)n3C2CCCCC2)CC1.
What is the InChIKey of [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KKPLFFNQEPWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN5O/c1-44-20-22-45(23-21-44)40(47)29-17-19-38-37(25-29)43-39(46(38)30-12-6-3-7-13-30)33-24-28-16-18-35(42-36(28)26-34(33)41)32-15-9-8-14-31(32)27-10-4-2-5-11-27/h2,4-5,8-11,14-19,24-26,30H,3,6-7,12-13,20-23H2,1H3.
What are the key properties of [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 623.78 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 5276201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).