3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C22H24F7N3O2 — CID 178042255

IUPAC3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)CF.O=C1Nc2nccc(-c3cc(C(F)(F)F)ccn3)c2C(C(F)(F)F)O1
InChIInChI=1S/C14H7F6N3O2.C8H17F/c15-13(16,17)6-1-3-21-8(5-6)7-2-4-22-11-9(7)10(14(18,19)20)25-12(24)23-11;1-3-5-6-8(4-2)7-9/h1-5,10H,(H,22,23,24);8H,3-7H2,1-2H3
InChIKeyFYJNTLAGQBQXOQ-UHFFFAOYSA-N
MW495.44 g/mol
LogP7.50
Rot. Bonds6

About 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042255) has the molecular formula C22H24F7N3O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042255
Molecular FormulaC22H24F7N3O2
Molecular Weight495.44 g/mol
Exact Mass495.18
IUPAC Name3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)CF.O=C1Nc2nccc(-c3cc(C(F)(F)F)ccn3)c2C(C(F)(F)F)O1
InChIInChI=1S/C14H7F6N3O2.C8H17F/c15-13(16,17)6-1-3-21-8(5-6)7-2-4-22-11-9(7)10(14(18,19)20)25-12(24)23-11;1-3-5-6-8(4-2)7-9/h1-5,10H,(H,22,23,24);8H,3-7H2,1-2H3
InChIKeyFYJNTLAGQBQXOQ-UHFFFAOYSA-N
XLogP7.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042255) is 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is CCCCC(CC)CF.O=C1Nc2nccc(-c3cc(C(F)(F)F)ccn3)c2C(C(F)(F)F)O1.
What is the InChIKey of 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is FYJNTLAGQBQXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O2.C8H17F/c15-13(16,17)6-1-3-21-8(5-6)7-2-4-22-11-9(7)10(14(18,19)20)25-12(24)23-11;1-3-5-6-8(4-2)7-9/h1-5,10H,(H,22,23,24);8H,3-7H2,1-2H3.
What are the key properties of 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 495.44 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).