tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C19H29N3O3 — CID 167784148

IUPACtert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESC=CCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H29N3O3/c1-5-6-7-8-11-22-14-20-16-10-13-21(12-9-15(16)17(22)23)18(24)25-19(2,3)4/h5,14H,1,6-13H2,2-4H3
InChIKeyPWGYQAFYRLEJIH-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 167784148) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID167784148
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESC=CCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H29N3O3/c1-5-6-7-8-11-22-14-20-16-10-13-21(12-9-15(16)17(22)23)18(24)25-19(2,3)4/h5,14H,1,6-13H2,2-4H3
InChIKeyPWGYQAFYRLEJIH-UHFFFAOYSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 167784148) is tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is C=CCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is PWGYQAFYRLEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-6-7-8-11-22-14-20-16-10-13-21(12-9-15(16)17(22)23)18(24)25-19(2,3)4/h5,14H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hex-5-enyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 167784148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).