tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

C16H22N2O2 — CID 122402537

IUPACtert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccncc1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h7-11H,4-6,12H2,1-3H3
InChIKeyAGMGUJPKOVVEOJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 122402537) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID122402537
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccncc1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h7-11H,4-6,12H2,1-3H3
InChIKeyAGMGUJPKOVVEOJ-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11185613
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11266992
tert-butyl 6-trimethylsilyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10015249
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 6-trimethylsilyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 69254395
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid
CID 166402844
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 122402537) is tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC=C1c1ccncc1.
What is the InChIKey of tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is AGMGUJPKOVVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-12-6-4-5-7-14(18)13-8-10-17-11-9-13/h7-11H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 122402537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).