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

C28H26N2O — CID 22405322

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIInChI=1S/C28H26N2O/c1-2-6-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28(31)30-20-26-8-5-18-29(26)19-25-7-3-4-9-27(25)30/h3-5,7-18H,2,6,19-20H2,1H3
InChIKeyJOHCYTYJNROIRJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.32
Rot. Bonds4

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

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone (PubChem CID 22405322) 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-(4-propylphenyl)phenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone
PubChem CID22405322
Molecular FormulaC28H26N2O
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIInChI=1S/C28H26N2O/c1-2-6-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28(31)30-20-26-8-5-18-29(26)19-25-7-3-4-9-27(25)30/h3-5,7-18H,2,6,19-20H2,1H3
InChIKeyJOHCYTYJNROIRJ-UHFFFAOYSA-N
XLogP6.32
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.32
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-(4-propylphenyl)phenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone (CID 22405322) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone is CCCc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone?
The InChIKey is JOHCYTYJNROIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O/c1-2-6-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28(31)30-20-26-8-5-18-29(26)19-25-7-3-4-9-27(25)30/h3-5,7-18H,2,6,19-20H2,1H3.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-propylphenyl)phenyl]methanone has a molecular weight of 406.53 g/mol, XLogP of 6.32, 4 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-(4-propylphenyl)phenyl]methanone is sourced from PubChem (CID 22405322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).