7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

C24H20N2O4 — CID 54311388

IUPAC7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCOc1ccc(CN2N=C(c3ccccc3)c3cc4c(cc3CC2=O)OCO4)cc1
InChIInChI=1S/C24H20N2O4/c1-28-19-9-7-16(8-10-19)14-26-23(27)12-18-11-21-22(30-15-29-21)13-20(18)24(25-26)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3
InChIKeySLDIEIKHQBWIML-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.76
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (PubChem CID 54311388) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
PubChem CID54311388
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCOc1ccc(CN2N=C(c3ccccc3)c3cc4c(cc3CC2=O)OCO4)cc1
InChIInChI=1S/C24H20N2O4/c1-28-19-9-7-16(8-10-19)14-26-23(27)12-18-11-21-22(30-15-29-21)13-20(18)24(25-26)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3
InChIKeySLDIEIKHQBWIML-UHFFFAOYSA-N
XLogP3.76
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (CID 54311388) is 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is COc1ccc(CN2N=C(c3ccccc3)c3cc4c(cc3CC2=O)OCO4)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The InChIKey is SLDIEIKHQBWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-28-19-9-7-16(8-10-19)14-26-23(27)12-18-11-21-22(30-15-29-21)13-20(18)24(25-26)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one has a molecular weight of 400.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is sourced from PubChem (CID 54311388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).