7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one

C14H18N2O2 — CID 116994727

IUPAC7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one
SMILESNC1CCC(c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C14H18N2O2/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-14(17)16-12/h3,6-7,9,11H,1-2,4-5,8,15H2,(H,16,17)
InChIKeyRRTJLSIYUMUBKI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.00
Rot. Bonds1

About 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one

7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116994727) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one
PubChem CID116994727
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one
SMILESNC1CCC(c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C14H18N2O2/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-14(17)16-12/h3,6-7,9,11H,1-2,4-5,8,15H2,(H,16,17)
InChIKeyRRTJLSIYUMUBKI-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 154868761
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
7-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 13090333
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
6-(2-oxoimidazolidin-4-yl)-4H-1,4-benzoxazin-3-one
CID 116855828
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one (CID 116994727) is 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one is NC1CCC(c2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is RRTJLSIYUMUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-14(17)16-12/h3,6-7,9,11H,1-2,4-5,8,15H2,(H,16,17).
What are the key properties of 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one?
7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 246.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminocyclohexyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).