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

C21H20N2O4 — CID 46907351

IUPAC(6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)c1
InChIInChI=1S/C21H20N2O4/c1-25-16-6-4-5-13(8-16)14-7-15-11-22-18-10-20(27-3)19(26-2)9-17(18)21(24)23(15)12-14/h4-6,8-12,15H,7H2,1-3H3/t15-/m0/s1
InChIKeyGUFNVILRGOMSGD-HNNXBMFYSA-N
MW364.40 g/mol
LogP3.68
Rot. Bonds4

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

(6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907351) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907351
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)c1
InChIInChI=1S/C21H20N2O4/c1-25-16-6-4-5-13(8-16)14-7-15-11-22-18-10-20(27-3)19(26-2)9-17(18)21(24)23(15)12-14/h4-6,8-12,15H,7H2,1-3H3/t15-/m0/s1
InChIKeyGUFNVILRGOMSGD-HNNXBMFYSA-N
XLogP3.68
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907351) is (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N=C[C@@H]3C2)c1.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is GUFNVILRGOMSGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-16-6-4-5-13(8-16)14-7-15-11-22-18-10-20(27-3)19(26-2)9-17(18)21(24)23(15)12-14/h4-6,8-12,15H,7H2,1-3H3/t15-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 364.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-(3-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).