tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C20H30FN3O2 — CID 58006308

IUPACtert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCC(F)CC3)nc21
InChIInChI=1S/C20H30FN3O2/c1-14-13-24(19(25)26-20(2,3)4)10-7-15-5-6-17(22-18(14)15)23-11-8-16(21)9-12-23/h5-6,14,16H,7-13H2,1-4H3/t14-/m0/s1
InChIKeyOEANZZXWQKWULH-AWEZNQCLSA-N
MW363.48 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 58006308) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID58006308
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Nametert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCC(F)CC3)nc21
InChIInChI=1S/C20H30FN3O2/c1-14-13-24(19(25)26-20(2,3)4)10-7-15-5-6-17(22-18(14)15)23-11-8-16(21)9-12-23/h5-6,14,16H,7-13H2,1-4H3/t14-/m0/s1
InChIKeyOEANZZXWQKWULH-AWEZNQCLSA-N
XLogP3.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006435
tert-butyl (9S)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl (9R)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;methane
CID 158052304
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 138670645
tert-butyl 4-[(8S)-6-(8-cyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazine-1-carboxylate
CID 162714950
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 154220323
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperazine-1-carboxylate
CID 146275994
tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162714951
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 58006308) is tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCC(F)CC3)nc21.
What is the InChIKey of tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is OEANZZXWQKWULH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-14-13-24(19(25)26-20(2,3)4)10-7-15-5-6-17(22-18(14)15)23-11-8-16(21)9-12-23/h5-6,14,16H,7-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 58006308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).