4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C27H25ClN4O2 — CID 22632368

IUPAC4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCN1CCN=C1c1cccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)c1
InChIInChI=1S/C27H25ClN4O2/c1-30-14-13-29-26(30)21-7-4-5-19(15-21)16-32-24-8-3-2-6-22(24)17-31(18-25(32)33)27(34)20-9-11-23(28)12-10-20/h2-12,15H,13-14,16-18H2,1H3
InChIKeyULSBAEZLEYULDG-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.22
Rot. Bonds4

About 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632368) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632368
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCN1CCN=C1c1cccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)c1
InChIInChI=1S/C27H25ClN4O2/c1-30-14-13-29-26(30)21-7-4-5-19(15-21)16-32-24-8-3-2-6-22(24)17-31(18-25(32)33)27(34)20-9-11-23(28)12-10-20/h2-12,15H,13-14,16-18H2,1H3
InChIKeyULSBAEZLEYULDG-UHFFFAOYSA-N
XLogP4.22
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632368) is 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is CN1CCN=C1c1cccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)c1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ULSBAEZLEYULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-30-14-13-29-26(30)21-7-4-5-19(15-21)16-32-24-8-3-2-6-22(24)17-31(18-25(32)33)27(34)20-9-11-23(28)12-10-20/h2-12,15H,13-14,16-18H2,1H3.
What are the key properties of 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 472.98 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).