5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

C17H23NO2 — CID 604722

IUPAC5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC1CCC(C(C)C)C2(C1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H23NO2/c1-11(2)14-9-8-12(3)10-17(14)18-16(19)13-6-4-5-7-15(13)20-17/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyCLQWQDRQZXCVDW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.60
Rot. Bonds1

About 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 604722) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID604722
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC1CCC(C(C)C)C2(C1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H23NO2/c1-11(2)14-9-8-12(3)10-17(14)18-16(19)13-6-4-5-7-15(13)20-17/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyCLQWQDRQZXCVDW-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-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

(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 11025733
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
(1'R,2S,2'S,4'R)-1'-methyl-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800421
(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124913794
4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 599923
(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069609
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
(1'S,2R,2'S,4'R)-N-(2-methylbut-3-yn-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823774
(1'S,2R,2'R,4'R)-N-[(2R)-4-(furan-2-yl)butan-2-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823414
(6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-one
CID 45097864
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
CID 68641707

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 604722) is 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is CC1CCC(C(C)C)C2(C1)NC(=O)c1ccccc1O2.
What is the InChIKey of 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is CLQWQDRQZXCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(2)14-9-8-12(3)10-17(14)18-16(19)13-6-4-5-7-15(13)20-17/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one has a molecular weight of 273.38 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 604722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).