(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C16H16F4N2O — CID 143455302

IUPAC(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCC[C@@H]1OCc2cc(F)ccc2N2C1=NCC(C)=C2C(F)(F)F
InChIInChI=1S/C16H16F4N2O/c1-3-13-15-21-7-9(2)14(16(18,19)20)22(15)12-5-4-11(17)6-10(12)8-23-13/h4-6,13H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKeyJQHMYJMAKKVQGP-ZDUSSCGKSA-N
MW328.31 g/mol
LogP4.19
Rot. Bonds1

About (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455302) has the molecular formula C16H16F4N2O and a molecular weight of 328.31 g/mol. Its IUPAC name is (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143455302
Molecular FormulaC16H16F4N2O
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Name(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCC[C@@H]1OCc2cc(F)ccc2N2C1=NCC(C)=C2C(F)(F)F
InChIInChI=1S/C16H16F4N2O/c1-3-13-15-21-7-9(2)14(16(18,19)20)22(15)12-5-4-11(17)6-10(12)8-23-13/h4-6,13H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKeyJQHMYJMAKKVQGP-ZDUSSCGKSA-N
XLogP4.19
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455302) is (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is CC[C@@H]1OCc2cc(F)ccc2N2C1=NCC(C)=C2C(F)(F)F.
What is the InChIKey of (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is JQHMYJMAKKVQGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F4N2O/c1-3-13-15-21-7-9(2)14(16(18,19)20)22(15)12-5-4-11(17)6-10(12)8-23-13/h4-6,13H,3,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
(5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 328.31 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-9-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).