tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate

C20H31N3O3 — CID 91270555

IUPACtert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
SMILESCCC1CCCCN1c1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H31N3O3/c1-5-16-8-6-7-11-23(16)17-10-9-15-14-22(12-13-25-18(15)21-17)19(24)26-20(2,3)4/h9-10,16H,5-8,11-14H2,1-4H3
InChIKeyGXYUHQPHJPIBMU-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate

tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate (PubChem CID 91270555) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
PubChem CID91270555
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
SMILESCCC1CCCCN1c1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H31N3O3/c1-5-16-8-6-7-11-23(16)17-10-9-15-14-22(12-13-25-18(15)21-17)19(24)26-20(2,3)4/h9-10,16H,5-8,11-14H2,1-4H3
InChIKeyGXYUHQPHJPIBMU-UHFFFAOYSA-N
XLogP3.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate with MolForge

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Related Compounds

8-(2-ethylpiperidin-1-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrobromide
CID 67280231
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
3-chloro-6-(2-ethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 43266685
tert-butyl N-[5-(2-ethylpiperidin-1-yl)-2-pyridinyl]carbamate
CID 113030719
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
2-(2-ethylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 43266682
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate (CID 91270555) is tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate is CCC1CCCCN1c1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
The InChIKey is GXYUHQPHJPIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-16-8-6-7-11-23(16)17-10-9-15-14-22(12-13-25-18(15)21-17)19(24)26-20(2,3)4/h9-10,16H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate?
tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 91270555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).