3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C22H25F3N2O4 — CID 66550225

IUPAC3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C2(CCN(C(C)C)CC2)OC1=O
InChIInChI=1S/C22H25F3N2O4/c1-13(2)26-8-6-21(7-9-26)18(14(3)20(29)31-21)19(28)27-11-15-10-16(22(23,24)25)4-5-17(15)30-12-27/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyBWIRBJGVBLIFBC-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.50
Rot. Bonds2

About 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66550225) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66550225
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C2(CCN(C(C)C)CC2)OC1=O
InChIInChI=1S/C22H25F3N2O4/c1-13(2)26-8-6-21(7-9-26)18(14(3)20(29)31-21)19(28)27-11-15-10-16(22(23,24)25)4-5-17(15)30-12-27/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyBWIRBJGVBLIFBC-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66550225) is 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C2(CCN(C(C)C)CC2)OC1=O.
What is the InChIKey of 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is BWIRBJGVBLIFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-13(2)26-8-6-21(7-9-26)18(14(3)20(29)31-21)19(28)27-11-15-10-16(22(23,24)25)4-5-17(15)30-12-27/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 438.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-propan-2-yl-4-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66550225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).