3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one

C10H11F3N2O2 — CID 59284257

IUPAC3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one
SMILESCc1c(C(F)(F)F)nc2n(c1=O)CCCCO2
InChIInChI=1S/C10H11F3N2O2/c1-6-7(10(11,12)13)14-9-15(8(6)16)4-2-3-5-17-9/h2-5H2,1H3
InChIKeyMMBZKHNOXKUFEN-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one

3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one (PubChem CID 59284257) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one
PubChem CID59284257
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one
SMILESCc1c(C(F)(F)F)nc2n(c1=O)CCCCO2
InChIInChI=1S/C10H11F3N2O2/c1-6-7(10(11,12)13)14-9-15(8(6)16)4-2-3-5-17-9/h2-5H2,1H3
InChIKeyMMBZKHNOXKUFEN-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one?
The IUPAC name of 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one (CID 59284257) is 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one is Cc1c(C(F)(F)F)nc2n(c1=O)CCCCO2.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one?
The InChIKey is MMBZKHNOXKUFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-6-7(10(11,12)13)14-9-15(8(6)16)4-2-3-5-17-9/h2-5H2,1H3.
What are the key properties of 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one?
3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one has a molecular weight of 248.20 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]oxazepin-4-one is sourced from PubChem (CID 59284257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).