(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C24H20N2O3 — CID 46907403

IUPAC(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1C=N2
InChIInChI=1S/C24H20N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-14,19H,10H2,1-2H3/t19-/m0/s1
InChIKeyCULCGWNVTPBXGT-IBGZPJMESA-N
MW384.44 g/mol
LogP4.83
Rot. Bonds3

About (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907403) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907403
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1C=N2
InChIInChI=1S/C24H20N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-14,19H,10H2,1-2H3/t19-/m0/s1
InChIKeyCULCGWNVTPBXGT-IBGZPJMESA-N
XLogP4.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907403) is (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is CULCGWNVTPBXGT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-14,19H,10H2,1-2H3/t19-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 384.44 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).