8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

C15H13ClN2O — CID 71709

IUPAC7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
InChIInChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyIUJQOUHDFKALCY-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.50
Rot. Bonds1

About 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one (PubChem CID 71709) has the molecular formula C15H13ClN2O and a molecular weight of 272.73 g/mol. Its IUPAC name is 7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
PubChem CID71709
Molecular FormulaC15H13ClN2O
Molecular Weight272.73 g/mol
Exact Mass272.07
IUPAC Name7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
InChIInChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyIUJQOUHDFKALCY-UHFFFAOYSA-N
XLogP2.50
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity330

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one (CID 71709) is 7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one is C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3.
What is the InChIKey of 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is IUJQOUHDFKALCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2.
What are the key properties of 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one?
8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 272.73 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 71709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).