8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H21ClN2O3 — CID 20994716

IUPAC8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(Oc1ccccc1)C(=O)N1CC(=O)Nc2cc(Cl)ccc2C1c1ccccc1
InChIInChI=1S/C24H21ClN2O3/c1-16(30-19-10-6-3-7-11-19)24(29)27-15-22(28)26-21-14-18(25)12-13-20(21)23(27)17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3,(H,26,28)
InChIKeyXEWCVMZHDIPLMD-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.68
Rot. Bonds4

About 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 20994716) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID20994716
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(Oc1ccccc1)C(=O)N1CC(=O)Nc2cc(Cl)ccc2C1c1ccccc1
InChIInChI=1S/C24H21ClN2O3/c1-16(30-19-10-6-3-7-11-19)24(29)27-15-22(28)26-21-14-18(25)12-13-20(21)23(27)17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3,(H,26,28)
InChIKeyXEWCVMZHDIPLMD-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 20994716) is 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(Oc1ccccc1)C(=O)N1CC(=O)Nc2cc(Cl)ccc2C1c1ccccc1.
What is the InChIKey of 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XEWCVMZHDIPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-16(30-19-10-6-3-7-11-19)24(29)27-15-22(28)26-21-14-18(25)12-13-20(21)23(27)17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3,(H,26,28).
What are the key properties of 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 420.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-phenoxypropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20994716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).