tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate

C15H20F2N2O3 — CID 169261547

IUPACtert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncccc2O[C@H](C(C)(F)F)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-8-10-11(6-5-7-18-10)21-12(9-19)15(4,16)17/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyRTIYZTURNKMOCC-LBPRGKRZSA-N
MW314.33 g/mol
LogP3.23
Rot. Bonds1

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

tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate (PubChem CID 169261547) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
PubChem CID169261547
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncccc2O[C@H](C(C)(F)F)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-8-10-11(6-5-7-18-10)21-12(9-19)15(4,16)17/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyRTIYZTURNKMOCC-LBPRGKRZSA-N
XLogP3.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 155059593
tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
CID 155730675
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl (2S)-2-methyl-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 122364870
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl 6-formyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 162342912
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate (CID 169261547) is tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate is CC(C)(C)OC(=O)N1Cc2ncccc2O[C@H](C(C)(F)F)C1.
What is the InChIKey of tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The InChIKey is RTIYZTURNKMOCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-8-10-11(6-5-7-18-10)21-12(9-19)15(4,16)17/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate?
tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 169261547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).