5-[(2-fluorophenyl)methyl]-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

C23H23F2N7O2S — CID 168951847

IUPAC5-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CSc2cc(N3CC[C@H](F)C3)ncc21
InChIInChI=1S/C23H23F2N7O2S/c1-31-17-10-26-20(32-7-6-14(24)11-32)9-18(17)35-12-16(23(31)34)27-22(33)21-28-19(29-30-21)8-13-4-2-3-5-15(13)25/h2-5,9-10,14,16H,6-8,11-12H2,1H3,(H,27,33)(H,28,29,30)/t14-,16-/m0/s1
InChIKeyVAGXJCAREDEZBS-HOCLYGCPSA-N
MW499.55 g/mol
LogP2.34
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 168951847) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 CID168951847
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name5-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CSc2cc(N3CC[C@H](F)C3)ncc21
InChIInChI=1S/C23H23F2N7O2S/c1-31-17-10-26-20(32-7-6-14(24)11-32)9-18(17)35-12-16(23(31)34)27-22(33)21-28-19(29-30-21)8-13-4-2-3-5-15(13)25/h2-5,9-10,14,16H,6-8,11-12H2,1H3,(H,27,33)(H,28,29,30)/t14-,16-/m0/s1
InChIKeyVAGXJCAREDEZBS-HOCLYGCPSA-N
XLogP2.34
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.34
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)-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-[(2-fluorophenyl)methyl]-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 168951847) is 5-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CSc2cc(N3CC[C@H](F)C3)ncc21.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-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 VAGXJCAREDEZBS-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-31-17-10-26-20(32-7-6-14(24)11-32)9-18(17)35-12-16(23(31)34)27-22(33)21-28-19(29-30-21)8-13-4-2-3-5-15(13)25/h2-5,9-10,14,16H,6-8,11-12H2,1H3,(H,27,33)(H,28,29,30)/t14-,16-/m0/s1.
What are the key properties of 5-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 499.55 g/mol, XLogP of 2.34, 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)-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 168951847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).