5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one

C24H28FNO2 — CID 177012941

IUPAC5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccccc21.CC1=C(C(C)C)c2cc(F)ccc2C1
InChIInChI=1S/C13H15F.C11H13NO2/c1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)12-9-5-3-4-6-10(9)14-7-11(12)13/h4-5,7-8H,6H2,1-3H3;3-6,8H,7H2,1-2H3
InChIKeyWDJSLHCHSVCZIL-UHFFFAOYSA-N
MW381.49 g/mol
LogP5.63
Rot. Bonds2

About 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one

5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 177012941) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID177012941
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccccc21.CC1=C(C(C)C)c2cc(F)ccc2C1
InChIInChI=1S/C13H15F.C11H13NO2/c1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)12-9-5-3-4-6-10(9)14-7-11(12)13/h4-5,7-8H,6H2,1-3H3;3-6,8H,7H2,1-2H3
InChIKeyWDJSLHCHSVCZIL-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one (CID 177012941) is 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2ccccc21.CC1=C(C(C)C)c2cc(F)ccc2C1.
What is the InChIKey of 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is WDJSLHCHSVCZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F.C11H13NO2/c1-8(2)13-9(3)6-10-4-5-11(14)7-12(10)13;1-8(2)12-9-5-3-4-6-10(9)14-7-11(12)13/h4-5,7-8H,6H2,1-3H3;3-6,8H,7H2,1-2H3.
What are the key properties of 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one?
5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 381.49 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3-propan-2-yl-1H-indene;4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 177012941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).