(6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C21H18N2O5 — CID 46907448

About (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907448) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46907448
• Molecular Formula: C21H18N2O5
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.12
• IUPAC Name: (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4c(c3)OCO4)C[C@H]1C=N2
• InChI: InChI=1S/C21H18N2O5/c1-25-18-7-15-16(8-19(18)26-2)22-9-14-5-13(10-23(14)21(15)24)12-3-4-17-20(6-12)28-11-27-17/h3-4,6-10,14H,5,11H2,1-2H3/t14-/m0/s1
• InChIKey: RVQJKSYFZYPIBA-AWEZNQCLSA-N
• XLogP: 3.40
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907448) is (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4c(c3)OCO4)C[C@H]1C=N2.

What is the InChIKey of (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is RVQJKSYFZYPIBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-25-18-7-15-16(8-19(18)26-2)22-9-14-5-13(10-23(14)21(15)24)12-3-4-17-20(6-12)28-11-27-17/h3-4,6-10,14H,5,11H2,1-2H3/t14-/m0/s1.

What are the key properties of (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 378.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-8-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).