7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

C23H26N2O3 — CID 54189380

IUPAC7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCCCC(CCC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3
InChIInChI=1S/C23H26N2O3/c1-3-8-18(9-4-2)25-22(26)13-17-12-20-21(28-15-27-20)14-19(17)23(24-25)16-10-6-5-7-11-16/h5-7,10-12,14,18H,3-4,8-9,13,15H2,1-2H3
InChIKeyPHKMGIAFOSQBNR-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.52
Rot. Bonds6

About 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (PubChem CID 54189380) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.

Molecular Properties

Compound Name7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
PubChem CID54189380
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCCCC(CCC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3
InChIInChI=1S/C23H26N2O3/c1-3-8-18(9-4-2)25-22(26)13-17-12-20-21(28-15-27-20)14-19(17)23(24-25)16-10-6-5-7-11-16/h5-7,10-12,14,18H,3-4,8-9,13,15H2,1-2H3
InChIKeyPHKMGIAFOSQBNR-UHFFFAOYSA-N
XLogP4.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The IUPAC name of 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (CID 54189380) is 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.
What is the SMILES notation for 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The canonical SMILES for 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is CCCC(CCC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3.
What is the InChIKey of 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The InChIKey is PHKMGIAFOSQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-8-18(9-4-2)25-22(26)13-17-12-20-21(28-15-27-20)14-19(17)23(24-25)16-10-6-5-7-11-16/h5-7,10-12,14,18H,3-4,8-9,13,15H2,1-2H3.
What are the key properties of 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one has a molecular weight of 378.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-4-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is sourced from PubChem (CID 54189380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).