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

C62H58N6O10 — CID 157379379

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

(6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 157379379) has the molecular formula C62H58N6O10 and a molecular weight of 1047.18 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 157379379
• Molecular Formula: C62H58N6O10
• Molecular Weight: 1047.18 g/mol
• Exact Mass: 1046.42
• IUPAC Name: (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C)cc3)C[C@H]1C=N2.COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)C[C@H]1C=N2.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C21H20N2O4.C21H20N2O3.C20H18N2O3/c1-25-16-6-4-13(5-7-16)14-8-15-11-22-18-10-20(27-3)19(26-2)9-17(18)21(24)23(15)12-14;1-13-4-6-14(7-5-13)15-8-16-11-22-18-10-20(26-3)19(25-2)9-17(18)21(24)23(16)12-15;1-24-18-9-16-17(10-19(18)25-2)21-11-15-8-14(12-22(15)20(16)23)13-6-4-3-5-7-13/h4-7,9-12,15H,8H2,1-3H3;4-7,9-12,16H,8H2,1-3H3;3-7,9-12,15H,8H2,1-2H3/t15-;16-;15-/m000/s1
• InChIKey: BKRRHGNWFPAOKA-XZZNFLMLSA-N
• XLogP: 11.34
• TPSA: 162.62 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.18
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 157379379) is (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C)cc3)C[C@H]1C=N2.COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)C[C@H]1C=N2.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is BKRRHGNWFPAOKA-XZZNFLMLSA-N. The full InChI is InChI=1S/C21H20N2O4.C21H20N2O3.C20H18N2O3/c1-25-16-6-4-13(5-7-16)14-8-15-11-22-18-10-20(27-3)19(26-2)9-17(18)21(24)23(15)12-14;1-13-4-6-14(7-5-13)15-8-16-11-22-18-10-20(26-3)19(25-2)9-17(18)21(24)23(16)12-15;1-24-18-9-16-17(10-19(18)25-2)21-11-15-8-14(12-22(15)20(16)23)13-6-4-3-5-7-13/h4-7,9-12,15H,8H2,1-3H3;4-7,9-12,16H,8H2,1-3H3;3-7,9-12,15H,8H2,1-2H3/t15-;16-;15-/m000/s1.

What are the key properties of (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 1047.18 g/mol, XLogP of 11.34, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 157379379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).