7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C23H30BrN3O4 — CID 55917101

IUPAC7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)CC1
InChIInChI=1S/C23H30BrN3O4/c24-18-7-8-19-20(14-18)31-16-23(30)27(19)15-22(29)26-12-10-25(11-13-26)21(28)9-6-17-4-2-1-3-5-17/h7-8,14,17H,1-6,9-13,15-16H2
InChIKeyDGPMSGYHQGLVSK-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.21
Rot. Bonds5

About 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 55917101) has the molecular formula C23H30BrN3O4 and a molecular weight of 492.41 g/mol. Its IUPAC name is 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID55917101
Molecular FormulaC23H30BrN3O4
Molecular Weight492.41 g/mol
Exact Mass491.14
IUPAC Name7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CCC1CCCCC1)N1CCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)CC1
InChIInChI=1S/C23H30BrN3O4/c24-18-7-8-19-20(14-18)31-16-23(30)27(19)15-22(29)26-12-10-25(11-13-26)21(28)9-6-17-4-2-1-3-5-17/h7-8,14,17H,1-6,9-13,15-16H2
InChIKeyDGPMSGYHQGLVSK-UHFFFAOYSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
CID 119934161
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39713606
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 55917101) is 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CCC1CCCCC1)N1CCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)CC1.
What is the InChIKey of 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is DGPMSGYHQGLVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4/c24-18-7-8-19-20(14-18)31-16-23(30)27(19)15-22(29)26-12-10-25(11-13-26)21(28)9-6-17-4-2-1-3-5-17/h7-8,14,17H,1-6,9-13,15-16H2.
What are the key properties of 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 492.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 55917101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).