N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide

C23H21ClN6O3 — CID 162395213

IUPACN-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN6O3/c24-15-5-3-6-16(11-15)25-21(31)14-28-12-17(26-27-28)13-30-19-8-2-1-7-18(19)22(32)29-10-4-9-20(29)23(30)33/h1-3,5-8,11-12,20H,4,9-10,13-14H2,(H,25,31)
InChIKeyKNRDGUDSVMRJDW-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.72
Rot. Bonds5

About N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide

N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide (PubChem CID 162395213) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide
PubChem CID162395213
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC NameN-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN6O3/c24-15-5-3-6-16(11-15)25-21(31)14-28-12-17(26-27-28)13-30-19-8-2-1-7-18(19)22(32)29-10-4-9-20(29)23(30)33/h1-3,5-8,11-12,20H,4,9-10,13-14H2,(H,25,31)
InChIKeyKNRDGUDSVMRJDW-UHFFFAOYSA-N
XLogP2.72
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]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
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-(5-chloro-2-hydroxyphenyl)acetamide
CID 71692293
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(3-chlorophenyl)methyl]benzamide
CID 93062077
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-(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-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
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
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide (CID 162395213) is N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide is O=C(Cn1cc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)nn1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide?
The InChIKey is KNRDGUDSVMRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c24-15-5-3-6-16(11-15)25-21(31)14-28-12-17(26-27-28)13-30-19-8-2-1-7-18(19)22(32)29-10-4-9-20(29)23(30)33/h1-3,5-8,11-12,20H,4,9-10,13-14H2,(H,25,31).
What are the key properties of N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide?
N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide has a molecular weight of 464.91 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 162395213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).