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

C26H22N2O — CID 10156521

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C26H22N2O/c1-19-7-2-4-10-24(19)20-12-14-21(15-13-20)26(29)28-18-23-9-6-16-27(23)17-22-8-3-5-11-25(22)28/h2-16H,17-18H2,1H3
InChIKeyDUDWFFPNNZLQGA-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.67
Rot. Bonds2

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

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone (PubChem CID 10156521) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone
PubChem CID10156521
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C26H22N2O/c1-19-7-2-4-10-24(19)20-12-14-21(15-13-20)26(29)28-18-23-9-6-16-27(23)17-22-8-3-5-11-25(22)28/h2-16H,17-18H2,1H3
InChIKeyDUDWFFPNNZLQGA-UHFFFAOYSA-N
XLogP5.67
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone (CID 10156521) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone?
The InChIKey is DUDWFFPNNZLQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-19-7-2-4-10-24(19)20-12-14-21(15-13-20)26(29)28-18-23-9-6-16-27(23)17-22-8-3-5-11-25(22)28/h2-16H,17-18H2,1H3.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2-methylphenyl)phenyl]methanone has a molecular weight of 378.48 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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-methylphenyl)phenyl]methanone is sourced from PubChem (CID 10156521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).