tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate

C21H29FN2O3 — CID 178143440

IUPACtert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1CCCC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-6-10-18-17(23)9-5-11-19(25)24(18)14-15-7-4-8-16(22)13-15/h4,7-8,13,17-18H,5-6,9-12,14H2,1-3H3
InChIKeyPBDRDLHKMDRTOD-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate

tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate (PubChem CID 178143440) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
PubChem CID178143440
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nametert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1CCCC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-6-10-18-17(23)9-5-11-19(25)24(18)14-15-7-4-8-16(22)13-15/h4,7-8,13,17-18H,5-6,9-12,14H2,1-3H3
InChIKeyPBDRDLHKMDRTOD-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70641793
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144492
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate (CID 178143440) is tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2C1CCCC(=O)N2Cc1cccc(F)c1.
What is the InChIKey of tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate?
The InChIKey is PBDRDLHKMDRTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-6-10-18-17(23)9-5-11-19(25)24(18)14-15-7-4-8-16(22)13-15/h4,7-8,13,17-18H,5-6,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate?
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate is sourced from PubChem (CID 178143440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).