4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C17H14BrN3O — CID 2831718

IUPAC4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22)
InChIKeyXTCBCPULZXYFEY-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.41
Rot. Bonds1

About 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 2831718) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID2831718
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22)
InChIKeyXTCBCPULZXYFEY-UHFFFAOYSA-N
XLogP3.41
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one 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

(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 741229
4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765347
4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765356
4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 71125858
4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765378
(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41029614
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898
4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 162198798
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
CID 849751

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 2831718) is 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2.
What is the InChIKey of 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is XTCBCPULZXYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22).
What are the key properties of 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 356.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 2831718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).