3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine

C54H39F9N4O4 — CID 123201854

IUPAC3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
SMILESCc1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4ccc5c(c4cc3C2)OCN(c2c(F)cc(F)cc2F)C5)c(F)c1
InChIInChI=1S/C28H23F3N2O2.C26H16F6N2O2/c1-18-4-2-6-22(12-18)32-14-19-8-10-25-24(26(19)34-16-32)11-9-20-15-33(17-35-27(20)25)23-7-3-5-21(13-23)28(29,30)31;27-16-5-19(29)24(20(30)6-16)33-9-14-2-1-13-4-23-15(3-18(13)26(14)36-12-33)10-34(11-35-23)25-21(31)7-17(28)8-22(25)32/h2-13H,14-17H2,1H3;1-8H,9-12H2
InChIKeyCJRZMPDZAQMXJX-UHFFFAOYSA-N
MW978.91 g/mol
LogP13.27
Rot. Bonds4

About 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine

3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine (PubChem CID 123201854) has the molecular formula C54H39F9N4O4 and a molecular weight of 978.91 g/mol. Its IUPAC name is 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
PubChem CID123201854
Molecular FormulaC54H39F9N4O4
Molecular Weight978.91 g/mol
Exact Mass978.28
IUPAC Name3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
SMILESCc1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4ccc5c(c4cc3C2)OCN(c2c(F)cc(F)cc2F)C5)c(F)c1
InChIInChI=1S/C28H23F3N2O2.C26H16F6N2O2/c1-18-4-2-6-22(12-18)32-14-19-8-10-25-24(26(19)34-16-32)11-9-20-15-33(17-35-27(20)25)23-7-3-5-21(13-23)28(29,30)31;27-16-5-19(29)24(20(30)6-16)33-9-14-2-1-13-4-23-15(3-18(13)26(14)36-12-33)10-34(11-35-23)25-21(31)7-17(28)8-22(25)32/h2-13H,14-17H2,1H3;1-8H,9-12H2
InChIKeyCJRZMPDZAQMXJX-UHFFFAOYSA-N
XLogP13.27
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.91
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine with MolForge

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Related Compounds

3,4,15,16-Tetramethoxy-10-methyl-8-[(4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)methyl]-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 7566679
3-[3,5-Bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine
CID 21135243
4-[3-(3,5-Difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine
CID 23228085
1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
CID 23228086
3,8-Bis(3,4-difluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
CID 57689559
2,8-Bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
CID 57689560
3,8-Bis[2-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
CID 57689561
3,10-Bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
CID 57689562
3,8-Bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
CID 57689563
3,10-Bis[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
CID 57689564
8-(3-Methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
CID 58372162
3,10-Bis(3,4-difluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
CID 58422112

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine?
The IUPAC name of 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine (CID 123201854) is 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine.
What is the SMILES notation for 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine?
The canonical SMILES for 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine is Cc1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4ccc5c(c4cc3C2)OCN(c2c(F)cc(F)cc2F)C5)c(F)c1.
What is the InChIKey of 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine?
The InChIKey is CJRZMPDZAQMXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2.C26H16F6N2O2/c1-18-4-2-6-22(12-18)32-14-19-8-10-25-24(26(19)34-16-32)11-9-20-15-33(17-35-27(20)25)23-7-3-5-21(13-23)28(29,30)31;27-16-5-19(29)24(20(30)6-16)33-9-14-2-1-13-4-23-15(3-18(13)26(14)36-12-33)10-34(11-35-23)25-21(31)7-17(28)8-22(25)32/h2-13H,14-17H2,1H3;1-8H,9-12H2.
What are the key properties of 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine?
3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine has a molecular weight of 978.91 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine is sourced from PubChem (CID 123201854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).