2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C20H21F3N4O5 — CID 146000948

IUPAC2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1
InChIInChI=1S/C20H21F3N4O5/c21-20(22,23)13-8-14-17(15(9-13)27(30)31)32-19(24-18(14)29)26-7-6-25(16(28)11-26)10-12-4-2-1-3-5-12/h8-9,12H,1-7,10-11H2
InChIKeyVILLAHMIFDXBNA-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 146000948) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID146000948
Molecular FormulaC20H21F3N4O5
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1
InChIInChI=1S/C20H21F3N4O5/c21-20(22,23)13-8-14-17(15(9-13)27(30)31)32-19(24-18(14)29)26-7-6-25(16(28)11-26)10-12-4-2-1-3-5-12/h8-9,12H,1-7,10-11H2
InChIKeyVILLAHMIFDXBNA-UHFFFAOYSA-N
XLogP3.34
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-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

2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)chromen-4-one
CID 141730942
2-(3-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999239
2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 137349381
2-(Benzylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999109
2-[4-(Cyclohexylmethyl)-3-methyl-piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999254
2-(4-Benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999255
2-[(3-Fluorophenyl)methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999925
2-(Cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000155
2-[Benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000355
2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000451
1-(Cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one
CID 146000644
2-(Cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000751

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 146000948) is 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is O=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is VILLAHMIFDXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c21-20(22,23)13-8-14-17(15(9-13)27(30)31)32-19(24-18(14)29)26-7-6-25(16(28)11-26)10-12-4-2-1-3-5-12/h8-9,12H,1-7,10-11H2.
What are the key properties of 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 454.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-3-oxopiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 146000948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).