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

C22H22N2O3 — CID 46907558

IUPAC(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C22H22N2O3/c1-4-14-5-7-15(8-6-14)16-9-17-12-23-19-11-21(27-3)20(26-2)10-18(19)22(25)24(17)13-16/h5-8,10-13,17H,4,9H2,1-3H3/t17-/m0/s1
InChIKeyCVRHPUMMJJVYLV-KRWDZBQOSA-N
MW362.43 g/mol
LogP4.24
Rot. Bonds4

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

(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907558) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907558
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C22H22N2O3/c1-4-14-5-7-15(8-6-14)16-9-17-12-23-19-11-21(27-3)20(26-2)10-18(19)22(25)24(17)13-16/h5-8,10-13,17H,4,9H2,1-3H3/t17-/m0/s1
InChIKeyCVRHPUMMJJVYLV-KRWDZBQOSA-N
XLogP4.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-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)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907558) is (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)cc1.
What is the InChIKey of (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is CVRHPUMMJJVYLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-14-5-7-15(8-6-14)16-9-17-12-23-19-11-21(27-3)20(26-2)10-18(19)22(25)24(17)13-16/h5-8,10-13,17H,4,9H2,1-3H3/t17-/m0/s1.
What are the key properties of (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 362.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).