(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine

C31H27BrN4O — CID 160614657

IUPAC(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
SMILESO=C(c1ccc(Br)cc1)N1Cc2cccn2Cc2ccccc21.c1ccc2c(c1)Cn1cccc1CN2
InChIInChI=1S/C19H15BrN2O.C12H12N2/c20-16-9-7-14(8-10-16)19(23)22-13-17-5-3-11-21(17)12-15-4-1-2-6-18(15)22;1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-11H,12-13H2;1-7,13H,8-9H2
InChIKeyRFXXYUGEDDKUGK-UHFFFAOYSA-N
MW551.49 g/mol
LogP6.92
Rot. Bonds1

About (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine

(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine (PubChem CID 160614657) has the molecular formula C31H27BrN4O and a molecular weight of 551.49 g/mol. Its IUPAC name is (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine.

Molecular Properties

Compound Name(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
PubChem CID160614657
Molecular FormulaC31H27BrN4O
Molecular Weight551.49 g/mol
Exact Mass550.14
IUPAC Name(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
SMILESO=C(c1ccc(Br)cc1)N1Cc2cccn2Cc2ccccc21.c1ccc2c(c1)Cn1cccc1CN2
InChIInChI=1S/C19H15BrN2O.C12H12N2/c20-16-9-7-14(8-10-16)19(23)22-13-17-5-3-11-21(17)12-15-4-1-2-6-18(15)22;1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-11H,12-13H2;1-7,13H,8-9H2
InChIKeyRFXXYUGEDDKUGK-UHFFFAOYSA-N
XLogP6.92
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
CID 70344172
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid
CID 161313614
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026
N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide
CID 18917509

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine?
The IUPAC name of (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine (CID 160614657) is (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine.
What is the SMILES notation for (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine?
The canonical SMILES for (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine is O=C(c1ccc(Br)cc1)N1Cc2cccn2Cc2ccccc21.c1ccc2c(c1)Cn1cccc1CN2.
What is the InChIKey of (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine?
The InChIKey is RFXXYUGEDDKUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O.C12H12N2/c20-16-9-7-14(8-10-16)19(23)22-13-17-5-3-11-21(17)12-15-4-1-2-6-18(15)22;1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-11H,12-13H2;1-7,13H,8-9H2.
What are the key properties of (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine?
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine has a molecular weight of 551.49 g/mol, XLogP of 6.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine is sourced from PubChem (CID 160614657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).