6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone

C28H26N2O — CID 68702076

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1-c1c(C)cccc1C
InChIInChI=1S/C28H26N2O/c1-19-8-6-9-20(2)27(19)25-14-13-22(16-21(25)3)28(31)30-18-24-11-7-15-29(24)17-23-10-4-5-12-26(23)30/h4-16H,17-18H2,1-3H3
InChIKeyDMGFCAWEFYEJRY-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.29
Rot. Bonds2

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone (PubChem CID 68702076) has the molecular formula C28H26N2O and a molecular weight of 406.53 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
PubChem CID68702076
Molecular FormulaC28H26N2O
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1-c1c(C)cccc1C
InChIInChI=1S/C28H26N2O/c1-19-8-6-9-20(2)27(19)25-14-13-22(16-21(25)3)28(31)30-18-24-11-7-15-29(24)17-23-10-4-5-12-26(23)30/h4-16H,17-18H2,1-3H3
InChIKeyDMGFCAWEFYEJRY-UHFFFAOYSA-N
XLogP6.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone with MolForge

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Related Compounds

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CID 10648029

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone (CID 68702076) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone is Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1-c1c(C)cccc1C.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone?
The InChIKey is DMGFCAWEFYEJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O/c1-19-8-6-9-20(2)27(19)25-14-13-22(16-21(25)3)28(31)30-18-24-11-7-15-29(24)17-23-10-4-5-12-26(23)30/h4-16H,17-18H2,1-3H3.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone has a molecular weight of 406.53 g/mol, XLogP of 6.29, 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-(2,6-dimethylphenyl)-3-methylphenyl]methanone is sourced from PubChem (CID 68702076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).