(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C21H18ClN3O2 — CID 90359658

IUPAC(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3cc[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClN3O2/c1-25-19-7-6-16(22)11-17(19)20(26)24-18(21(25)27)10-13-2-4-14(5-3-13)15-8-9-23-12-15/h2-9,11-12,18,23H,10H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyIMWXKOYVIWSXCM-GOSISDBHSA-N
MW379.85 g/mol
LogP3.65
Rot. Bonds3

About (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 90359658) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID90359658
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3cc[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClN3O2/c1-25-19-7-6-16(22)11-17(19)20(26)24-18(21(25)27)10-13-2-4-14(5-3-13)15-8-9-23-12-15/h2-9,11-12,18,23H,10H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyIMWXKOYVIWSXCM-GOSISDBHSA-N
XLogP3.65
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 90359658) is (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)[C@@H](Cc2ccc(-c3cc[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21.
What is the InChIKey of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is IMWXKOYVIWSXCM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-25-19-7-6-16(22)11-17(19)20(26)24-18(21(25)27)10-13-2-4-14(5-3-13)15-8-9-23-12-15/h2-9,11-12,18,23H,10H2,1H3,(H,24,26)/t18-/m1/s1.
What are the key properties of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 379.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 90359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).