4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one

C33H39N3O3 — CID 4640170

IUPAC4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)CO2
InChIInChI=1S/C33H39N3O3/c1-33(2,3)27-16-17-29-28(23-27)36(31(38)24-39-29)18-10-15-30(37)34-19-21-35(22-20-34)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-14,16-17,23,32H,10,15,18-22,24H2,1-3H3
InChIKeyVYQFBOGQVHXWTN-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.42
Rot. Bonds7

About 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one

4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one (PubChem CID 4640170) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
PubChem CID4640170
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)CO2
InChIInChI=1S/C33H39N3O3/c1-33(2,3)27-16-17-29-28(23-27)36(31(38)24-39-29)18-10-15-30(37)34-19-21-35(22-20-34)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-14,16-17,23,32H,10,15,18-22,24H2,1-3H3
InChIKeyVYQFBOGQVHXWTN-UHFFFAOYSA-N
XLogP5.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 3660973
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 3665522
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclohexylbutanamide
CID 42787942
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
6-methyl-4-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-4-oxobutyl]-1,4-benzoxazin-3-one
CID 53209869
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
CID 42846812
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
N-(1,2-diphenylethyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 5047623
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one (CID 4640170) is 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(CCCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)CO2.
What is the InChIKey of 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The InChIKey is VYQFBOGQVHXWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-33(2,3)27-16-17-29-28(23-27)36(31(38)24-39-29)18-10-15-30(37)34-19-21-35(22-20-34)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-14,16-17,23,32H,10,15,18-22,24H2,1-3H3.
What are the key properties of 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one?
4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one has a molecular weight of 525.69 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4640170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).