N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide

C25H24FN5O2S — CID 46618118

IUPACN-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H24FN5O2S/c1-16(23(32)27-18-10-8-9-17(26)15-18)34-25-28-22-21(20-13-6-3-7-14-30(20)25)24(33)31(29-22)19-11-4-2-5-12-19/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,27,32)
InChIKeyOIOFJZILULYJHL-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.52
Rot. Bonds5

About N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide

N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide (PubChem CID 46618118) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
PubChem CID46618118
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC NameN-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H24FN5O2S/c1-16(23(32)27-18-10-8-9-17(26)15-18)34-25-28-22-21(20-13-6-3-7-14-30(20)25)24(33)31(29-22)19-11-4-2-5-12-19/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,27,32)
InChIKeyOIOFJZILULYJHL-UHFFFAOYSA-N
XLogP4.52
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide (CID 46618118) is N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide is CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The InChIKey is OIOFJZILULYJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-16(23(32)27-18-10-8-9-17(26)15-18)34-25-28-22-21(20-13-6-3-7-14-30(20)25)24(33)31(29-22)19-11-4-2-5-12-19/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,27,32).
What are the key properties of N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide has a molecular weight of 477.57 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide is sourced from PubChem (CID 46618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).