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

C18H28FN3O3 — CID 167834385

IUPACtert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncn(CCCCCF)c(=O)c2CC1
InChIInChI=1S/C18H28FN3O3/c1-18(2,3)25-17(24)21-11-7-14-15(8-12-21)20-13-22(16(14)23)10-6-4-5-9-19/h13H,4-12H2,1-3H3
InChIKeyCRCVLDGINCANQE-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.72
Rot. Bonds5

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

tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 167834385) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID167834385
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Nametert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncn(CCCCCF)c(=O)c2CC1
InChIInChI=1S/C18H28FN3O3/c1-18(2,3)25-17(24)21-11-7-14-15(8-12-21)20-13-22(16(14)23)10-6-4-5-9-19/h13H,4-12H2,1-3H3
InChIKeyCRCVLDGINCANQE-UHFFFAOYSA-N
XLogP2.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
CID 135965403
Tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 167784148
Tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 167953384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 167834385) is tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ncn(CCCCCF)c(=O)c2CC1.
What is the InChIKey of tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is CRCVLDGINCANQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-18(2,3)25-17(24)21-11-7-14-15(8-12-21)20-13-22(16(14)23)10-6-4-5-9-19/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 167834385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).