1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide

C23H24FN7O3S — CID 168952240

IUPAC1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CSc2cc(N3CCOCC3)ncc21
InChIInChI=1S/C23H24FN7O3S/c1-29-18-11-25-20(30-6-8-34-9-7-30)10-19(18)35-13-17(23(29)33)27-22(32)21-26-14-31(28-21)12-15-4-2-3-5-16(15)24/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,27,32)/t17-/m0/s1
InChIKeyLFGRCKYKWDJGFJ-KRWDZBQOSA-N
MW497.56 g/mol
LogP1.56
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 168952240) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID168952240
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CSc2cc(N3CCOCC3)ncc21
InChIInChI=1S/C23H24FN7O3S/c1-29-18-11-25-20(30-6-8-34-9-7-30)10-19(18)35-13-17(23(29)33)27-22(32)21-26-14-31(28-21)12-15-4-2-3-5-16(15)24/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,27,32)/t17-/m0/s1
InChIKeyLFGRCKYKWDJGFJ-KRWDZBQOSA-N
XLogP1.56
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-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 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 168952240) is 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CSc2cc(N3CCOCC3)ncc21.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is LFGRCKYKWDJGFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-29-18-11-25-20(30-6-8-34-9-7-30)10-19(18)35-13-17(23(29)33)27-22(32)21-26-14-31(28-21)12-15-4-2-3-5-16(15)24/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,27,32)/t17-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).