N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C23H20FN5O2 — CID 87052472

IUPACN-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H20FN5O2/c24-17-8-4-5-15(11-17)13-25-23(31)28-10-9-18-20(14-28)26-21-12-19(27-29(21)22(18)30)16-6-2-1-3-7-16/h1-8,11-12,27H,9-10,13-14H2,(H,25,31)
InChIKeyUSDVNFIHOFHLEF-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.10
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 87052472) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID87052472
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H20FN5O2/c24-17-8-4-5-15(11-17)13-25-23(31)28-10-9-18-20(14-28)26-21-12-19(27-29(21)22(18)30)16-6-2-1-3-7-16/h1-8,11-12,27H,9-10,13-14H2,(H,25,31)
InChIKeyUSDVNFIHOFHLEF-UHFFFAOYSA-N
XLogP3.10
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 87052472) is N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is O=C(NCc1cccc(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is USDVNFIHOFHLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-17-8-4-5-15(11-17)13-25-23(31)28-10-9-18-20(14-28)26-21-12-19(27-29(21)22(18)30)16-6-2-1-3-7-16/h1-8,11-12,27H,9-10,13-14H2,(H,25,31).
What are the key properties of N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 87052472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).