tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate

C27H30F9N7O2 — CID 143119753

IUPACtert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate
SMILESCc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2N(CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)c1nnn(C)n1
InChIInChI=1S/C27H30F9N7O2/c1-14-18(27(34,35)36)12-20-21(37-14)19(7-6-8-42(20)23(44)45-24(2,3)4)43(22-38-40-41(5)39-22)13-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h9,11-12,15,19H,6-8,10,13H2,1-5H3
InChIKeyQJBLJHOSTZOKPL-UHFFFAOYSA-N
MW655.57 g/mol
LogP7.01
Rot. Bonds4

About tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate

tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate (PubChem CID 143119753) has the molecular formula C27H30F9N7O2 and a molecular weight of 655.57 g/mol. Its IUPAC name is tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate
PubChem CID143119753
Molecular FormulaC27H30F9N7O2
Molecular Weight655.57 g/mol
Exact Mass655.23
IUPAC Nametert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate
SMILESCc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2N(CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)c1nnn(C)n1
InChIInChI=1S/C27H30F9N7O2/c1-14-18(27(34,35)36)12-20-21(37-14)19(7-6-8-42(20)23(44)45-24(2,3)4)43(22-38-40-41(5)39-22)13-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h9,11-12,15,19H,6-8,10,13H2,1-5H3
InChIKeyQJBLJHOSTZOKPL-UHFFFAOYSA-N
XLogP7.01
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate
CID 58964426
3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59432397
5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid
CID 87177861
tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 87393682
tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 162551964
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 101437911
(5S)-7-methyl-N-(2-methyltetrazol-5-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 59432314
4-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butanoic acid
CID 59432327
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155376176
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate
CID 68679505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate?
The IUPAC name of tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate (CID 143119753) is tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate is Cc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2N(CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)c1nnn(C)n1.
What is the InChIKey of tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate?
The InChIKey is QJBLJHOSTZOKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F9N7O2/c1-14-18(27(34,35)36)12-20-21(37-14)19(7-6-8-42(20)23(44)45-24(2,3)4)43(22-38-40-41(5)39-22)13-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h9,11-12,15,19H,6-8,10,13H2,1-5H3.
What are the key properties of tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate?
tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate has a molecular weight of 655.57 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine-5-carboxylate is sourced from PubChem (CID 143119753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).