2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide

C20H18ClN3O4 — CID 71692293

IUPAC2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)Nc1cc(Cl)ccc1O
InChIInChI=1S/C20H18ClN3O4/c21-12-7-8-17(25)14(10-12)22-18(26)11-24-15-5-2-1-4-13(15)19(27)23-9-3-6-16(23)20(24)28/h1-2,4-5,7-8,10,16,25H,3,6,9,11H2,(H,22,26)/t16-/m0/s1
InChIKeyJZPDHGOLQPQPGJ-INIZCTEOSA-N
MW399.83 g/mol
LogP2.64
Rot. Bonds3

About 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide (PubChem CID 71692293) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
PubChem CID71692293
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)Nc1cc(Cl)ccc1O
InChIInChI=1S/C20H18ClN3O4/c21-12-7-8-17(25)14(10-12)22-18(26)11-24-15-5-2-1-4-13(15)19(27)23-9-3-6-16(23)20(24)28/h1-2,4-5,7-8,10,16,25H,3,6,9,11H2,(H,22,26)/t16-/m0/s1
InChIKeyJZPDHGOLQPQPGJ-INIZCTEOSA-N
XLogP2.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46960144
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7442520
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16676117
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
N-(3-bromophenyl)-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 46386875
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 71692034
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
N-(2,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 53200618
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide (CID 71692293) is 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)Nc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide?
The InChIKey is JZPDHGOLQPQPGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-12-7-8-17(25)14(10-12)22-18(26)11-24-15-5-2-1-4-13(15)19(27)23-9-3-6-16(23)20(24)28/h1-2,4-5,7-8,10,16,25H,3,6,9,11H2,(H,22,26)/t16-/m0/s1.
What are the key properties of 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide?
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide has a molecular weight of 399.83 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 71692293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).