(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone

C22H26FN5O2 — CID 110201168

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O2/c1-15-20(16(2)30-26-15)22(29)27-12-5-3-4-6-13-28-19(11-14-27)24-25-21(28)17-7-9-18(23)10-8-17/h7-10H,3-6,11-14H2,1-2H3
InChIKeyPHYLMMZBXSHIEZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.95
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone (PubChem CID 110201168) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone
PubChem CID110201168
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O2/c1-15-20(16(2)30-26-15)22(29)27-12-5-3-4-6-13-28-19(11-14-27)24-25-21(28)17-7-9-18(23)10-8-17/h7-10H,3-6,11-14H2,1-2H3
InChIKeyPHYLMMZBXSHIEZ-UHFFFAOYSA-N
XLogP3.95
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone 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 (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone (CID 110201168) is (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone is Cc1noc(C)c1C(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone?
The InChIKey is PHYLMMZBXSHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15-20(16(2)30-26-15)22(29)27-12-5-3-4-6-13-28-19(11-14-27)24-25-21(28)17-7-9-18(23)10-8-17/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone has a molecular weight of 411.48 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]methanone is sourced from PubChem (CID 110201168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).