tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C16H22F3N3O2 — CID 138671247

IUPACtert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(CCC(F)(F)F)nc2CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-5-11-10-20-13(4-7-16(17,18)19)21-12(11)6-9-22/h10H,4-9H2,1-3H3
InChIKeyLOIZBCQCYMIPSU-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 138671247) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID138671247
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(CCC(F)(F)F)nc2CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-5-11-10-20-13(4-7-16(17,18)19)21-12(11)6-9-22/h10H,4-9H2,1-3H3
InChIKeyLOIZBCQCYMIPSU-UHFFFAOYSA-N
XLogP3.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 138671247) is tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc(CCC(F)(F)F)nc2CC1.
What is the InChIKey of tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is LOIZBCQCYMIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-5-11-10-20-13(4-7-16(17,18)19)21-12(11)6-9-22/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 138671247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).