2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C20H20N2O2 — CID 146787405

IUPAC2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2(C)C=N3)cc1
InChIInChI=1S/C20H20N2O2/c1-20-10-3-11-22(20)19(23)17-12-15(6-9-18(17)21-13-20)14-4-7-16(24-2)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyRVDKTMTZVRCGKD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.07
Rot. Bonds2

About 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 146787405) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID146787405
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2(C)C=N3)cc1
InChIInChI=1S/C20H20N2O2/c1-20-10-3-11-22(20)19(23)17-12-15(6-9-18(17)21-13-20)14-4-7-16(24-2)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyRVDKTMTZVRCGKD-UHFFFAOYSA-N
XLogP4.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 146787405) is 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2(C)C=N3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is RVDKTMTZVRCGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-20-10-3-11-22(20)19(23)17-12-15(6-9-18(17)21-13-20)14-4-7-16(24-2)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 320.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 146787405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).