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

C26H22N2O2 — CID 22405326

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
SMILESCc1ccc(Oc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIInChI=1S/C26H22N2O2/c1-19-8-12-23(13-9-19)30-24-14-10-20(11-15-24)26(29)28-18-22-6-4-16-27(22)17-21-5-2-3-7-25(21)28/h2-16H,17-18H2,1H3
InChIKeyRWQXUOWDRPSIOT-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.80
Rot. Bonds3

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

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone (PubChem CID 22405326) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
PubChem CID22405326
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
SMILESCc1ccc(Oc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIInChI=1S/C26H22N2O2/c1-19-8-12-23(13-9-19)30-24-14-10-20(11-15-24)26(29)28-18-22-6-4-16-27(22)17-21-5-2-3-7-25(21)28/h2-16H,17-18H2,1H3
InChIKeyRWQXUOWDRPSIOT-UHFFFAOYSA-N
XLogP5.80
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylphenoxy)phenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone (CID 22405326) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone is Cc1ccc(Oc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone?
The InChIKey is RWQXUOWDRPSIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-19-8-12-23(13-9-19)30-24-14-10-20(11-15-24)26(29)28-18-22-6-4-16-27(22)17-21-5-2-3-7-25(21)28/h2-16H,17-18H2,1H3.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone has a molecular weight of 394.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylphenoxy)phenyl]methanone is sourced from PubChem (CID 22405326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).