5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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 168952247

IUPAC5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncc21
InChIInChI=1S/C23H23F2N7O2S/c1-31-16-11-26-19(32-8-7-23(24,25)13-32)10-17(16)35-12-15(22(31)34)27-21(33)20-28-18(29-30-20)9-14-5-3-2-4-6-14/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,27,33)(H,28,29,30)/t15-/m0/s1
InChIKeyQQVGMHYRUADHKD-HNNXBMFYSA-N
MW499.55 g/mol
LogP2.50
Rot. Bonds5

About 5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 168952247) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 CID168952247
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncc21
InChIInChI=1S/C23H23F2N7O2S/c1-31-16-11-26-19(32-8-7-23(24,25)13-32)10-17(16)35-12-15(22(31)34)27-21(33)20-28-18(29-30-20)9-14-5-3-2-4-6-14/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,27,33)(H,28,29,30)/t15-/m0/s1
InChIKeyQQVGMHYRUADHKD-HNNXBMFYSA-N
XLogP2.50
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 ≤ 52.50
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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 168952247) is 5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncc21.
What is the InChIKey of 5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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 QQVGMHYRUADHKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-31-16-11-26-19(32-8-7-23(24,25)13-32)10-17(16)35-12-15(22(31)34)27-21(33)20-28-18(29-30-20)9-14-5-3-2-4-6-14/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,27,33)(H,28,29,30)/t15-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 2.50, 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-(3,3-difluoropyrrolidin-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 168952247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).