11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one

C22H17FN4O2 — CID 95856087

IUPAC11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccc(F)cc1)C(=O)O3
InChIInChI=1S/C22H17FN4O2/c1-14-19-11-16-13-26(12-15-7-9-17(23)10-8-15)22(28)29-21(16)24-20(19)27(25-14)18-5-3-2-4-6-18/h2-11H,12-13H2,1H3
InChIKeyPMYGNZLNRFQQFI-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.38
Rot. Bonds3

About 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one

11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one (PubChem CID 95856087) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one.

Molecular Properties

Compound Name11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
PubChem CID95856087
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccc(F)cc1)C(=O)O3
InChIInChI=1S/C22H17FN4O2/c1-14-19-11-16-13-26(12-15-7-9-17(23)10-8-15)22(28)29-21(16)24-20(19)27(25-14)18-5-3-2-4-6-18/h2-11H,12-13H2,1H3
InChIKeyPMYGNZLNRFQQFI-UHFFFAOYSA-N
XLogP4.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one 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 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The IUPAC name of 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one (CID 95856087) is 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one.
What is the SMILES notation for 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The canonical SMILES for 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one is Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1ccc(F)cc1)C(=O)O3.
What is the InChIKey of 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The InChIKey is PMYGNZLNRFQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c1-14-19-11-16-13-26(12-15-7-9-17(23)10-8-15)22(28)29-21(16)24-20(19)27(25-14)18-5-3-2-4-6-18/h2-11H,12-13H2,1H3.
What are the key properties of 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one has a molecular weight of 388.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-fluorophenyl)methyl]-6-methyl-4-phenyl-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one is sourced from PubChem (CID 95856087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).