[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone

C28H27N3O — CID 22861321

IUPAC[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone
SMILESCN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C28H27N3O/c1-29(2)19-25-16-17-26-20-31(27-11-7-6-10-24(27)18-30(25)26)28(32)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-17H,18-20H2,1-2H3
InChIKeyMUVJXVCECBEFIQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.43
Rot. Bonds4

About [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone

[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone (PubChem CID 22861321) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone
PubChem CID22861321
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone
SMILESCN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C28H27N3O/c1-29(2)19-25-16-17-26-20-31(27-11-7-6-10-24(27)18-30(25)26)28(32)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-17H,18-20H2,1-2H3
InChIKeyMUVJXVCECBEFIQ-UHFFFAOYSA-N
XLogP5.43
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)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

9-Carbazolyl-(4-methylphenyl)methanone
CID 576989
Rosettacin
CID 24813913
2-[4-[(Dimethylamino)methyl]phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 9797108
(1,6-Dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)(p-tolyl)methanone
CID 4871560
Cambridge id 7007502
CID 753478
(2-Phenyl-quinolin-4-yl)-pyrrolidin-1-yl-methanone
CID 757669
N,N-dimethyl-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 705818
2-(4-Methylphenyl)-4-[(4-methyl-1-piperidinyl)carbonyl]quinoline
CID 903821
N-benzyl-N,2-dimethylquinoline-3-carboxamide
CID 2082101
1-[4-(2-Methylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 2421843
N-Benzyl,N-methyl-1-methyl-1H-indole-2-carboxamide
CID 44588040
[2-(2-Methylphenyl)quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 896504

Frequently Asked Questions

What is the IUPAC name of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone (CID 22861321) is [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone is CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone?
The InChIKey is MUVJXVCECBEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-29(2)19-25-16-17-26-20-31(27-11-7-6-10-24(27)18-30(25)26)28(32)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-17H,18-20H2,1-2H3.
What are the key properties of [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone?
[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone has a molecular weight of 421.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 22861321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).