6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone

C25H19N3O3 — CID 22405327

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])cc1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H19N3O3/c29-25(19-13-11-18(12-14-19)22-8-2-4-10-24(22)28(30)31)27-17-21-7-5-15-26(21)16-20-6-1-3-9-23(20)27/h1-15H,16-17H2
InChIKeyWZUCQBMKDJKGLW-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.27
Rot. Bonds3

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone (PubChem CID 22405327) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone
PubChem CID22405327
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])cc1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H19N3O3/c29-25(19-13-11-18(12-14-19)22-8-2-4-10-24(22)28(30)31)27-17-21-7-5-15-26(21)16-20-6-1-3-9-23(20)27/h1-15H,16-17H2
InChIKeyWZUCQBMKDJKGLW-UHFFFAOYSA-N
XLogP5.27
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone 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

CID 4162222
CID 4162222
CID 9799174
CID 9799174
CID 9935001
CID 9935001
CID 10003306
CID 10003306
CID 10156521
CID 10156521
CID 10503021
CID 10503021
CID 10503858
CID 10503858
CID 10551037
CID 10551037
CID 10764664
CID 10764664
CID 11351397
CID 11351397
CID 11798757
CID 11798757
CID 21837085
CID 21837085

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone (CID 22405327) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone is O=C(c1ccc(-c2ccccc2[N+](=O)[O-])cc1)N1Cc2cccn2Cc2ccccc21.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone?
The InChIKey is WZUCQBMKDJKGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-25(19-13-11-18(12-14-19)22-8-2-4-10-24(22)28(30)31)27-17-21-7-5-15-26(21)16-20-6-1-3-9-23(20)27/h1-15H,16-17H2.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone has a molecular weight of 409.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-nitrophenyl)phenyl]methanone is sourced from PubChem (CID 22405327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).