10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

C28H23F3N2O2 — CID 59547481

IUPAC10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESCc1cccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccc(C(F)(F)F)c2)C5)c1
InChIInChI=1S/C28H23F3N2O2/c1-18-4-2-6-23(10-18)33-15-21-11-25-19(12-26(21)34-16-33)8-9-20-14-32(17-35-27(20)25)24-7-3-5-22(13-24)28(29,30)31/h2-13H,14-17H2,1H3
InChIKeyHMVAIZGKXSMUOD-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.88
Rot. Bonds2

About 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (PubChem CID 59547481) has the molecular formula C28H23F3N2O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.

Molecular Properties

Compound Name10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
PubChem CID59547481
Molecular FormulaC28H23F3N2O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESCc1cccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccc(C(F)(F)F)c2)C5)c1
InChIInChI=1S/C28H23F3N2O2/c1-18-4-2-6-23(10-18)33-15-21-11-25-19(12-26(21)34-16-33)8-9-20-14-32(17-35-27(20)25)24-7-3-5-22(13-24)28(29,30)31/h2-13H,14-17H2,1H3
InChIKeyHMVAIZGKXSMUOD-UHFFFAOYSA-N
XLogP6.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The IUPAC name of 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (CID 59547481) is 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.
What is the SMILES notation for 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The canonical SMILES for 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is Cc1cccc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccc(C(F)(F)F)c2)C5)c1.
What is the InChIKey of 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The InChIKey is HMVAIZGKXSMUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2/c1-18-4-2-6-23(10-18)33-15-21-11-25-19(12-26(21)34-16-33)8-9-20-14-32(17-35-27(20)25)24-7-3-5-22(13-24)28(29,30)31/h2-13H,14-17H2,1H3.
What are the key properties of 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine has a molecular weight of 476.50 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is sourced from PubChem (CID 59547481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).