4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one

C26H20ClN3O2 — CID 22632594

IUPAC4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc3ccncc3c2)c2ccccc2C1
InChIInChI=1S/C26H20ClN3O2/c27-23-9-7-20(8-10-23)26(32)29-16-21-3-1-2-4-24(21)30(25(31)17-29)15-18-5-6-19-11-12-28-14-22(19)13-18/h1-14H,15-17H2
InChIKeyAZVFTRVSVIGBHC-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.08
Rot. Bonds3

About 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632594) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632594
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc3ccncc3c2)c2ccccc2C1
InChIInChI=1S/C26H20ClN3O2/c27-23-9-7-20(8-10-23)26(32)29-16-21-3-1-2-4-24(21)30(25(31)17-29)15-18-5-6-19-11-12-28-14-22(19)13-18/h1-14H,15-17H2
InChIKeyAZVFTRVSVIGBHC-UHFFFAOYSA-N
XLogP5.08
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632594) is 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one is O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc3ccncc3c2)c2ccccc2C1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AZVFTRVSVIGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c27-23-9-7-20(8-10-23)26(32)29-16-21-3-1-2-4-24(21)30(25(31)17-29)15-18-5-6-19-11-12-28-14-22(19)13-18/h1-14H,15-17H2.
What are the key properties of 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 441.92 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).