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

C23H24FN7O2S — CID 168952378

IUPAC5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-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(Cc3ccccc3)n2)CSc2cc(N3CC[C@H](F)C3)ncc21
InChIInChI=1S/C23H24FN7O2S/c1-30-17-11-25-20(31-8-7-15(24)12-31)10-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)9-14-5-3-2-4-6-14/h2-6,10-11,15-16H,7-9,12-13H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyLDCYAXXBOKVICE-HOTGVXAUSA-N
MW481.56 g/mol
LogP2.21
Rot. Bonds5

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

5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168952378) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID168952378
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Name5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-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(Cc3ccccc3)n2)CSc2cc(N3CC[C@H](F)C3)ncc21
InChIInChI=1S/C23H24FN7O2S/c1-30-17-11-25-20(31-8-7-15(24)12-31)10-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)9-14-5-3-2-4-6-14/h2-6,10-11,15-16H,7-9,12-13H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyLDCYAXXBOKVICE-HOTGVXAUSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168952378) is 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-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-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-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(Cc3ccccc3)n2)CSc2cc(N3CC[C@H](F)C3)ncc21.
What is the InChIKey of 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LDCYAXXBOKVICE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-30-17-11-25-20(31-8-7-15(24)12-31)10-18(17)34-13-16(23(30)33)26-22(32)21-27-19(28-29-21)9-14-5-3-2-4-6-14/h2-6,10-11,15-16H,7-9,12-13H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-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 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).