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

C23H19N3O3 — CID 46196689

IUPAC(6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cnc4ccccc4c3)C[C@H]1C=N2
InChIInChI=1S/C23H19N3O3/c1-28-21-9-18-20(10-22(21)29-2)25-12-17-8-16(13-26(17)23(18)27)15-7-14-5-3-4-6-19(14)24-11-15/h3-7,9-13,17H,8H2,1-2H3/t17-/m0/s1
InChIKeyCWDSXHHSIMFRBL-KRWDZBQOSA-N
MW385.42 g/mol
LogP4.22
Rot. Bonds3

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

(6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46196689) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46196689
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3cnc4ccccc4c3)C[C@H]1C=N2
InChIInChI=1S/C23H19N3O3/c1-28-21-9-18-20(10-22(21)29-2)25-12-17-8-16(13-26(17)23(18)27)15-7-14-5-3-4-6-19(14)24-11-15/h3-7,9-13,17H,8H2,1-2H3/t17-/m0/s1
InChIKeyCWDSXHHSIMFRBL-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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Related Compounds

(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
(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907449
3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145157713
4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
CID 46907329
3-[3-[[8-(2-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123148440
2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 85114468
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90435347
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121323616
(6aS)-2,3-dimethoxy-8-[3-(trifluoromethoxy)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907372
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864

Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46196689) is (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3cnc4ccccc4c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is CWDSXHHSIMFRBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-28-21-9-18-20(10-22(21)29-2)25-12-17-8-16(13-26(17)23(18)27)15-7-14-5-3-4-6-19(14)24-11-15/h3-7,9-13,17H,8H2,1-2H3/t17-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-quinolin-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-quinolin-3-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-3-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46196689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).