tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate

C16H19F3N2O3 — CID 58964426

IUPACtert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate
SMILESCc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2=O
InChIInChI=1S/C16H19F3N2O3/c1-9-10(16(17,18)19)8-11-13(20-9)12(22)6-5-7-21(11)14(23)24-15(2,3)4/h8H,5-7H2,1-4H3
InChIKeyJYTAFKXNMKFORI-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.13
Rot. Bonds

About tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate

tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate (PubChem CID 58964426) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate
PubChem CID58964426
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate
SMILESCc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2=O
InChIInChI=1S/C16H19F3N2O3/c1-9-10(16(17,18)19)8-11-13(20-9)12(22)6-5-7-21(11)14(23)24-15(2,3)4/h8H,5-7H2,1-4H3
InChIKeyJYTAFKXNMKFORI-UHFFFAOYSA-N
XLogP4.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
CID 82379361
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 68523653
tert-butyl 5,7-dimethyl-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 172639063
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
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 68524098
tert-butyl 7-(4-hydroxy-2,4-dimethylpentan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 142348393
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 68525157
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]propanedioic acid
CID 155390785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate (CID 58964426) is tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate is Cc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)(C)C)CCCC2=O.
What is the InChIKey of tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate?
The InChIKey is JYTAFKXNMKFORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-9-10(16(17,18)19)8-11-13(20-9)12(22)6-5-7-21(11)14(23)24-15(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate?
tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate is sourced from PubChem (CID 58964426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).