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

C18H29N3O3 — CID 167953384

IUPACtert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O3/c1-5-6-7-10-21-13-19-15-9-12-20(11-8-14(15)16(21)22)17(23)24-18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyFKOQTMHGKIGOST-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.77
Rot. Bonds4

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

tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 167953384) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID167953384
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O3/c1-5-6-7-10-21-13-19-15-9-12-20(11-8-14(15)16(21)22)17(23)24-18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyFKOQTMHGKIGOST-UHFFFAOYSA-N
XLogP2.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-oxo-3-pentyl-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 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 167953384) is tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CCCCCn1cnc2c(c1=O)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is FKOQTMHGKIGOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-6-7-10-21-13-19-15-9-12-20(11-8-14(15)16(21)22)17(23)24-18(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-pentyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 167953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).