tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C18H24F2N2O3 — CID 68578493

IUPACtert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H24F2N2O3/c1-17(2,3)25-16(23)21-9-10-24-15-13(11-21)5-4-6-14(15)22-8-7-18(19,20)12-22/h4-6H,7-12H2,1-3H3
InChIKeySIGKMZNPQNNYQL-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578493) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578493
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nametert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H24F2N2O3/c1-17(2,3)25-16(23)21-9-10-24-15-13(11-21)5-4-6-14(15)22-8-7-18(19,20)12-22/h4-6H,7-12H2,1-3H3
InChIKeySIGKMZNPQNNYQL-UHFFFAOYSA-N
XLogP3.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 121339177
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
CID 22238030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578493) is tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(cccc2N2CCC(F)(F)C2)C1.
What is the InChIKey of tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is SIGKMZNPQNNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-17(2,3)25-16(23)21-9-10-24-15-13(11-21)5-4-6-14(15)22-8-7-18(19,20)12-22/h4-6H,7-12H2,1-3H3.
What are the key properties of tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).