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

C23H24FN7O2S — CID 168952008

IUPAC5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CSc2cc(N3CCCC3)ncc21
InChIInChI=1S/C23H24FN7O2S/c1-30-17-12-25-20(31-8-4-5-9-31)11-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)10-14-6-2-3-7-15(14)24/h2-3,6-7,11-12,16H,4-5,8-10,13H2,1H3,(H,26,32)(H,27,28,29)/t16-/m0/s1
InChIKeySXEKRTYUHOJSNP-INIZCTEOSA-N
MW481.56 g/mol
LogP2.40
Rot. Bonds5

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

5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168952008) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID168952008
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CSc2cc(N3CCCC3)ncc21
InChIInChI=1S/C23H24FN7O2S/c1-30-17-12-25-20(31-8-4-5-9-31)11-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)10-14-6-2-3-7-15(14)24/h2-3,6-7,11-12,16H,4-5,8-10,13H2,1H3,(H,26,32)(H,27,28,29)/t16-/m0/s1
InChIKeySXEKRTYUHOJSNP-INIZCTEOSA-N
XLogP2.40
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168952008) is 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CSc2cc(N3CCCC3)ncc21.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SXEKRTYUHOJSNP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-30-17-12-25-20(31-8-4-5-9-31)11-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)10-14-6-2-3-7-15(14)24/h2-3,6-7,11-12,16H,4-5,8-10,13H2,1H3,(H,26,32)(H,27,28,29)/t16-/m0/s1.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).