14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide

C21H30FN5O2 — CID 110201176

IUPAC14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
SMILESCOCCCNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN5O2/c1-29-16-6-12-23-21(28)26-13-4-2-3-5-14-27-19(11-15-26)24-25-20(27)17-7-9-18(22)10-8-17/h7-10H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyKLWLGAUXNQWEDM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.25
Rot. Bonds5

About 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide

14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide (PubChem CID 110201176) has the molecular formula C21H30FN5O2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide.

Molecular Properties

Compound Name14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
PubChem CID110201176
Molecular FormulaC21H30FN5O2
Molecular Weight403.50 g/mol
Exact Mass403.24
IUPAC Name14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
SMILESCOCCCNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN5O2/c1-29-16-6-12-23-21(28)26-13-4-2-3-5-14-27-19(11-15-26)24-25-20(27)17-7-9-18(22)10-8-17/h7-10H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyKLWLGAUXNQWEDM-UHFFFAOYSA-N
XLogP3.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide 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 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The IUPAC name of 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide (CID 110201176) is 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide.
What is the SMILES notation for 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The canonical SMILES for 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide is COCCCNC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The InChIKey is KLWLGAUXNQWEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2/c1-29-16-6-12-23-21(28)26-13-4-2-3-5-14-27-19(11-15-26)24-25-20(27)17-7-9-18(22)10-8-17/h7-10H,2-6,11-16H2,1H3,(H,23,28).
What are the key properties of 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-N-(3-methoxypropyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide is sourced from PubChem (CID 110201176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).