9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one

C19H18N2O6 — CID 118732619

IUPAC9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one
SMILESCOc1cc(C2=NCC(=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6/c1-23-15-4-10(5-16(24-2)19(15)25-3)18-11-6-13-14(27-9-26-13)7-12(11)21-17(22)8-20-18/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyUHLOFKRYIRVDRH-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.23
Rot. Bonds4

About 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one

9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one (PubChem CID 118732619) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one
PubChem CID118732619
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one
SMILESCOc1cc(C2=NCC(=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6/c1-23-15-4-10(5-16(24-2)19(15)25-3)18-11-6-13-14(27-9-26-13)7-12(11)21-17(22)8-20-18/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyUHLOFKRYIRVDRH-UHFFFAOYSA-N
XLogP2.23
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one (CID 118732619) is 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one is COc1cc(C2=NCC(=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one?
The InChIKey is UHLOFKRYIRVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-23-15-4-10(5-16(24-2)19(15)25-3)18-11-6-13-14(27-9-26-13)7-12(11)21-17(22)8-20-18/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one?
9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one has a molecular weight of 370.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4,5-trimethoxyphenyl)-5,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118732619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).