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

C21H17N3O3 — CID 46907329

IUPAC4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C#N)cc3)C[C@H]1C=N2
InChIInChI=1S/C21H17N3O3/c1-26-19-8-17-18(9-20(19)27-2)23-11-16-7-15(12-24(16)21(17)25)14-5-3-13(10-22)4-6-14/h3-6,8-9,11-12,16H,7H2,1-2H3/t16-/m0/s1
InChIKeyPRYCGRAZGYPCGK-INIZCTEOSA-N
MW359.39 g/mol
LogP3.55
Rot. Bonds3

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

4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile (PubChem CID 46907329) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
PubChem CID46907329
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C#N)cc3)C[C@H]1C=N2
InChIInChI=1S/C21H17N3O3/c1-26-19-8-17-18(9-20(19)27-2)23-11-16-7-15(12-24(16)21(17)25)14-5-3-13(10-22)4-6-14/h3-6,8-9,11-12,16H,7H2,1-2H3/t16-/m0/s1
InChIKeyPRYCGRAZGYPCGK-INIZCTEOSA-N
XLogP3.55
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile?
The IUPAC name of 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile (CID 46907329) is 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile?
The canonical SMILES for 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C#N)cc3)C[C@H]1C=N2.
What is the InChIKey of 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile?
The InChIKey is PRYCGRAZGYPCGK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-26-19-8-17-18(9-20(19)27-2)23-11-16-7-15(12-24(16)21(17)25)14-5-3-13(10-22)4-6-14/h3-6,8-9,11-12,16H,7H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile?
4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile is sourced from PubChem (CID 46907329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).