3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C19H20ClN3O4 — CID 110194063

IUPAC3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)CC(O)CO
InChIInChI=1S/C19H20ClN3O4/c1-22(9-13(25)11-24)10-18(26)23-16-5-3-2-4-14(16)19(27)21-15-8-12(20)6-7-17(15)23/h2-8,13,24-25H,9-11H2,1H3,(H,21,27)
InChIKeyIKOLEFTYQKFKKQ-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.86
Rot. Bonds5

About 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 110194063) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID110194063
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)CC(O)CO
InChIInChI=1S/C19H20ClN3O4/c1-22(9-13(25)11-24)10-18(26)23-16-5-3-2-4-14(16)19(27)21-15-8-12(20)6-7-17(15)23/h2-8,13,24-25H,9-11H2,1H3,(H,21,27)
InChIKeyIKOLEFTYQKFKKQ-UHFFFAOYSA-N
XLogP1.86
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one 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 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 110194063) is 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CN(CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)CC(O)CO.
What is the InChIKey of 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IKOLEFTYQKFKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-22(9-13(25)11-24)10-18(26)23-16-5-3-2-4-14(16)19(27)21-15-8-12(20)6-7-17(15)23/h2-8,13,24-25H,9-11H2,1H3,(H,21,27).
What are the key properties of 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 389.84 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 110194063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).