2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C21H22N2O4 — CID 22046633

IUPAC2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(c(OC)c1OCc1ccccc1)N=CC1CCCN1C2=O
InChIInChI=1S/C21H22N2O4/c1-25-17-11-16-18(22-12-15-9-6-10-23(15)21(16)24)20(26-2)19(17)27-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3
InChIKeyORVGUSLXZBAOOU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.60
Rot. Bonds5

About 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 22046633) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID22046633
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(c(OC)c1OCc1ccccc1)N=CC1CCCN1C2=O
InChIInChI=1S/C21H22N2O4/c1-25-17-11-16-18(22-12-15-9-6-10-23(15)21(16)24)20(26-2)19(17)27-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3
InChIKeyORVGUSLXZBAOOU-UHFFFAOYSA-N
XLogP3.60
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 22046633) is 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(c(OC)c1OCc1ccccc1)N=CC1CCCN1C2=O.
What is the InChIKey of 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is ORVGUSLXZBAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-17-11-16-18(22-12-15-9-6-10-23(15)21(16)24)20(26-2)19(17)27-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3.
What are the key properties of 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 366.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 22046633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).