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

C23H24N2O3 — CID 54527321

IUPAC7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESO=C1Cc2cc3c(cc2C(c2ccccc2)=NN1CC1CCCCC1)OCO3
InChIInChI=1S/C23H24N2O3/c26-22-12-18-11-20-21(28-15-27-20)13-19(18)23(17-9-5-2-6-10-17)24-25(22)14-16-7-3-1-4-8-16/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2
InChIKeyYUATXBIBLPDFDU-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.13
Rot. Bonds3

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

7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (PubChem CID 54527321) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
PubChem CID54527321
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESO=C1Cc2cc3c(cc2C(c2ccccc2)=NN1CC1CCCCC1)OCO3
InChIInChI=1S/C23H24N2O3/c26-22-12-18-11-20-21(28-15-27-20)13-19(18)23(17-9-5-2-6-10-17)24-25(22)14-16-7-3-1-4-8-16/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2
InChIKeyYUATXBIBLPDFDU-UHFFFAOYSA-N
XLogP4.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The IUPAC name of 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (CID 54527321) is 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.
What is the SMILES notation for 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The canonical SMILES for 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is O=C1Cc2cc3c(cc2C(c2ccccc2)=NN1CC1CCCCC1)OCO3.
What is the InChIKey of 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The InChIKey is YUATXBIBLPDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-22-12-18-11-20-21(28-15-27-20)13-19(18)23(17-9-5-2-6-10-17)24-25(22)14-16-7-3-1-4-8-16/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2.
What are the key properties of 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one has a molecular weight of 376.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is sourced from PubChem (CID 54527321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).