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

C23H19N3O3 — CID 46196690

IUPAC(6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ncccc4c3)C[C@H]1C=N2
InChIInChI=1S/C23H19N3O3/c1-28-21-10-18-20(11-22(21)29-2)25-12-17-9-16(13-26(17)23(18)27)14-5-6-19-15(8-14)4-3-7-24-19/h3-8,10-13,17H,9H2,1-2H3/t17-/m0/s1
InChIKeyIWVNYWQNPQXEPO-KRWDZBQOSA-N
MW385.42 g/mol
LogP4.22
Rot. Bonds3

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

(6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46196690) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46196690
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ncccc4c3)C[C@H]1C=N2
InChIInChI=1S/C23H19N3O3/c1-28-21-10-18-20(11-22(21)29-2)25-12-17-9-16(13-26(17)23(18)27)14-5-6-19-15(8-14)4-3-7-24-19/h3-8,10-13,17H,9H2,1-2H3/t17-/m0/s1
InChIKeyIWVNYWQNPQXEPO-KRWDZBQOSA-N
XLogP4.22
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.22
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-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46196690) is (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ncccc4c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is IWVNYWQNPQXEPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-28-21-10-18-20(11-22(21)29-2)25-12-17-9-16(13-26(17)23(18)27)14-5-6-19-15(8-14)4-3-7-24-19/h3-8,10-13,17H,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 385.42 g/mol, XLogP of 4.22, 3 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-quinolin-6-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46196690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).