8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine

C18H21F3N2O2 — CID 21094351

IUPAC8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine
SMILESCCCC1COc2c(ccc3nc(OC(C)C)cc(C(F)(F)F)c23)N1
InChIInChI=1S/C18H21F3N2O2/c1-4-5-11-9-24-17-14(22-11)7-6-13-16(17)12(18(19,20)21)8-15(23-13)25-10(2)3/h6-8,10-11,22H,4-5,9H2,1-3H3
InChIKeyHNOGGIGQMBSVTF-UHFFFAOYSA-N
MW354.37 g/mol
LogP5.01
Rot. Bonds4

About 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine

8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine (PubChem CID 21094351) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine.

Molecular Properties

Compound Name8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine
PubChem CID21094351
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine
SMILESCCCC1COc2c(ccc3nc(OC(C)C)cc(C(F)(F)F)c23)N1
InChIInChI=1S/C18H21F3N2O2/c1-4-5-11-9-24-17-14(22-11)7-6-13-16(17)12(18(19,20)21)8-15(23-13)25-10(2)3/h6-8,10-11,22H,4-5,9H2,1-3H3
InChIKeyHNOGGIGQMBSVTF-UHFFFAOYSA-N
XLogP5.01
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9934284
CID 9934284
CID 10173263
CID 10173263
CID 10174078
CID 10174078
CID 10194809
CID 10194809
CID 10238565
CID 10238565
CID 10238566
CID 10238566
CID 44581260
CID 44581260
CID 9804612
CID 9804612
CID 10174088
CID 10174088
CID 11178830
CID 11178830
CID 24865542
CID 24865542
CID 44581603
CID 44581603

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine?
The IUPAC name of 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine (CID 21094351) is 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine.
What is the SMILES notation for 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine?
The canonical SMILES for 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine is CCCC1COc2c(ccc3nc(OC(C)C)cc(C(F)(F)F)c23)N1.
What is the InChIKey of 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine?
The InChIKey is HNOGGIGQMBSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-4-5-11-9-24-17-14(22-11)7-6-13-16(17)12(18(19,20)21)8-15(23-13)25-10(2)3/h6-8,10-11,22H,4-5,9H2,1-3H3.
What are the key properties of 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine?
8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine has a molecular weight of 354.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yloxy-3-propyl-10-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-h][1,4]benzoxazine is sourced from PubChem (CID 21094351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).