(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C25H20Cl2N2O3 — CID 21060019

IUPAC(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C25H20Cl2N2O3/c1-14(16-3-8-19(26)9-4-16)29-23(17-5-10-20(27)11-6-17)24(31)28-22-12-7-18(15(2)30)13-21(22)25(29)32/h3-14,23H,1-2H3,(H,28,31)/t14-,23+/m1/s1
InChIKeyZYRUJMIGVXTZIZ-FATZIPQQSA-N
MW467.35 g/mol
LogP6.09
Rot. Bonds4

About (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 21060019) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID21060019
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C25H20Cl2N2O3/c1-14(16-3-8-19(26)9-4-16)29-23(17-5-10-20(27)11-6-17)24(31)28-22-12-7-18(15(2)30)13-21(22)25(29)32/h3-14,23H,1-2H3,(H,28,31)/t14-,23+/m1/s1
InChIKeyZYRUJMIGVXTZIZ-FATZIPQQSA-N
XLogP6.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572
2-[8-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid
CID 10278053
2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 87716158
4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 58730482
2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046768
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74940694
2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 22046856
2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046770
2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 10218786
3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10165993
2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046818
methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
CID 70693374

Frequently Asked Questions

What is the IUPAC name of (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 21060019) is (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is ZYRUJMIGVXTZIZ-FATZIPQQSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-14(16-3-8-19(26)9-4-16)29-23(17-5-10-20(27)11-6-17)24(31)28-22-12-7-18(15(2)30)13-21(22)25(29)32/h3-14,23H,1-2H3,(H,28,31)/t14-,23+/m1/s1.
What are the key properties of (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 467.35 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 21060019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).