(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate

C25H21ClN2O3 — CID 14643241

IUPAC(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
SMILESCN1C(=O)C(OC(=O)CCc2ccccc2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21ClN2O3/c1-28-21-14-13-19(26)16-20(21)23(18-10-6-3-7-11-18)27-24(25(28)30)31-22(29)15-12-17-8-4-2-5-9-17/h2-11,13-14,16,24H,12,15H2,1H3
InChIKeyHKUFWQJDVPGWGD-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.66
Rot. Bonds5

About (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate

(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate (PubChem CID 14643241) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
PubChem CID14643241
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
SMILESCN1C(=O)C(OC(=O)CCc2ccccc2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21ClN2O3/c1-28-21-14-13-19(26)16-20(21)23(18-10-6-3-7-11-18)27-24(25(28)30)31-22(29)15-12-17-8-4-2-5-9-17/h2-11,13-14,16,24H,12,15H2,1H3
InChIKeyHKUFWQJDVPGWGD-UHFFFAOYSA-N
XLogP4.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 13307220
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
[(3R)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390206
[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390205
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
3-methylsulfonyloxypropyl 7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate
CID 54456826

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate?
The IUPAC name of (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate (CID 14643241) is (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate.
What is the SMILES notation for (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate?
The canonical SMILES for (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate is CN1C(=O)C(OC(=O)CCc2ccccc2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate?
The InChIKey is HKUFWQJDVPGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-28-21-14-13-19(26)16-20(21)23(18-10-6-3-7-11-18)27-24(25(28)30)31-22(29)15-12-17-8-4-2-5-9-17/h2-11,13-14,16,24H,12,15H2,1H3.
What are the key properties of (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate?
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate has a molecular weight of 432.91 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate is sourced from PubChem (CID 14643241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).