tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate

C15H21F2N3O3 — CID 138671028

IUPACtert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(OCC(F)F)ncc2C1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-5-11-10(8-20)7-18-13(19-11)22-9-12(16)17/h7,12H,4-6,8-9H2,1-3H3
InChIKeyYQWYYNPCZWWKRX-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate

tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate (PubChem CID 138671028) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
PubChem CID138671028
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(OCC(F)F)ncc2C1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-5-11-10(8-20)7-18-13(19-11)22-9-12(16)17/h7,12H,4-6,8-9H2,1-3H3
InChIKeyYQWYYNPCZWWKRX-UHFFFAOYSA-N
XLogP2.80
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate (CID 138671028) is tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc(OCC(F)F)ncc2C1.
What is the InChIKey of tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?
The InChIKey is YQWYYNPCZWWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-5-11-10(8-20)7-18-13(19-11)22-9-12(16)17/h7,12H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?
tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-difluoroethoxy)-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate is sourced from PubChem (CID 138671028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).