[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

C27H22ClN3O — CID 10181718

IUPAC[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2Cc3cccnc3N(C)c3ccccc32)c(Cl)c1
InChIInChI=1S/C27H22ClN3O/c1-18-8-3-4-10-21(18)19-13-14-22(23(28)16-19)27(32)31-17-20-9-7-15-29-26(20)30(2)24-11-5-6-12-25(24)31/h3-16H,17H2,1-2H3
InChIKeyPQFVVVHBAAZSMY-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.64
Rot. Bonds2

About [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 10181718) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID10181718
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2Cc3cccnc3N(C)c3ccccc32)c(Cl)c1
InChIInChI=1S/C27H22ClN3O/c1-18-8-3-4-10-21(18)19-13-14-22(23(28)16-19)27(32)31-17-20-9-7-15-29-26(20)30(2)24-11-5-6-12-25(24)31/h3-16H,17H2,1-2H3
InChIKeyPQFVVVHBAAZSMY-UHFFFAOYSA-N
XLogP6.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 10181718) is [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is Cc1ccccc1-c1ccc(C(=O)N2Cc3cccnc3N(C)c3ccccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is PQFVVVHBAAZSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-18-8-3-4-10-21(18)19-13-14-22(23(28)16-19)27(32)31-17-20-9-7-15-29-26(20)30(2)24-11-5-6-12-25(24)31/h3-16H,17H2,1-2H3.
What are the key properties of [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 439.95 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methylphenyl)phenyl]-(11-methyl-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 10181718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).