11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine

C19H17F3N2O — CID 71150292

IUPAC11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2=NCCCN2CCO3)cc1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)15-5-2-13(3-6-15)14-4-7-17-16(12-14)18-23-8-1-9-24(18)10-11-25-17/h2-7,12H,1,8-11H2
InChIKeyRNEAKLCIQVZPHX-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.22
Rot. Bonds1

About 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine

11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine (PubChem CID 71150292) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
PubChem CID71150292
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C2=NCCCN2CCO3)cc1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)15-5-2-13(3-6-15)14-4-7-17-16(12-14)18-23-8-1-9-24(18)10-11-25-17/h2-7,12H,1,8-11H2
InChIKeyRNEAKLCIQVZPHX-UHFFFAOYSA-N
XLogP4.22
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine (CID 71150292) is 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine is FC(F)(F)c1ccc(-c2ccc3c(c2)C2=NCCCN2CCO3)cc1.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine?
The InChIKey is RNEAKLCIQVZPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)15-5-2-13(3-6-15)14-4-7-17-16(12-14)18-23-8-1-9-24(18)10-11-25-17/h2-7,12H,1,8-11H2.
What are the key properties of 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine?
11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine has a molecular weight of 346.35 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 71150292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).