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

C15H21F2N3O3 — CID 138671024

IUPACtert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(OCC(F)F)nc2CC1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-10-8-18-13(22-9-12(16)17)19-11(10)5-7-20/h8,12H,4-7,9H2,1-3H3
InChIKeyJIRMCPGDPOXBBM-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.46
Rot. Bonds3

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

tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 138671024) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID138671024
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(OCC(F)F)nc2CC1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-10-8-18-13(22-9-12(16)17)19-11(10)5-7-20/h8,12H,4-7,9H2,1-3H3
InChIKeyJIRMCPGDPOXBBM-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 138671024) is tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc(OCC(F)F)nc2CC1.
What is the InChIKey of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is JIRMCPGDPOXBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-15(2,3)23-14(21)20-6-4-10-8-18-13(22-9-12(16)17)19-11(10)5-7-20/h8,12H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.46, 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)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 138671024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).