benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate

C23H21F3N2O3 — CID 10274280

IUPACbenzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(n3c4c(ccc(C(F)(F)F)c24)OCC3)CC1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-6-7-19-21-20(17)16-8-10-27(11-9-18(16)28(21)12-13-30-19)22(29)31-14-15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeySJGLQZGXWNTCGF-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.79
Rot. Bonds2

About benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate

benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate (PubChem CID 10274280) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate.

Molecular Properties

Compound Namebenzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
PubChem CID10274280
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Namebenzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(n3c4c(ccc(C(F)(F)F)c24)OCC3)CC1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-6-7-19-21-20(17)16-8-10-27(11-9-18(16)28(21)12-13-30-19)22(29)31-14-15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeySJGLQZGXWNTCGF-UHFFFAOYSA-N
XLogP4.79
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate with MolForge

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Related Compounds

benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
CID 12051610
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165474017
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2,2,2-trifluoroethylhydrazinylidene)piperidine-1-carboxylate
CID 123614837
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065

Frequently Asked Questions

What is the IUPAC name of benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The IUPAC name of benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate (CID 10274280) is benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate.
What is the SMILES notation for benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The canonical SMILES for benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate is O=C(OCc1ccccc1)N1CCc2c(n3c4c(ccc(C(F)(F)F)c24)OCC3)CC1.
What is the InChIKey of benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
The InChIKey is SJGLQZGXWNTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)17-6-7-19-21-20(17)16-8-10-27(11-9-18(16)28(21)12-13-30-19)22(29)31-14-15-4-2-1-3-5-15/h1-7H,8-14H2.
What are the key properties of benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate?
benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate is sourced from PubChem (CID 10274280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).