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

C24H26FN7O2S — CID 168952224

IUPAC5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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](CF)C3)ncc21
InChIInChI=1S/C24H26FN7O2S/c1-31-18-12-26-21(32-8-7-16(11-25)13-32)10-19(18)35-14-17(24(31)34)27-23(33)22-28-20(29-30-22)9-15-5-3-2-4-6-15/h2-6,10,12,16-17H,7-9,11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-,17+/m1/s1
InChIKeyIQARKKOJMSCRDZ-SJORKVTESA-N
MW495.58 g/mol
LogP2.45
Rot. Bonds6

About 5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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 168952224) has the molecular formula C24H26FN7O2S and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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 CID168952224
Molecular FormulaC24H26FN7O2S
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC Name5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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](CF)C3)ncc21
InChIInChI=1S/C24H26FN7O2S/c1-31-18-12-26-21(32-8-7-16(11-25)13-32)10-19(18)35-14-17(24(31)34)27-23(33)22-28-20(29-30-22)9-15-5-3-2-4-6-15/h2-6,10,12,16-17H,7-9,11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-,17+/m1/s1
InChIKeyIQARKKOJMSCRDZ-SJORKVTESA-N
XLogP2.45
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.45
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-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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 168952224) is 5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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](CF)C3)ncc21.
What is the InChIKey of 5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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 IQARKKOJMSCRDZ-SJORKVTESA-N. The full InChI is InChI=1S/C24H26FN7O2S/c1-31-18-12-26-21(32-8-7-16(11-25)13-32)10-19(18)35-14-17(24(31)34)27-23(33)22-28-20(29-30-22)9-15-5-3-2-4-6-15/h2-6,10,12,16-17H,7-9,11,13-14H2,1H3,(H,27,33)(H,28,29,30)/t16-,17+/m1/s1.
What are the key properties of 5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-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-(fluoromethyl)pyrrolidin-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 495.58 g/mol, XLogP of 2.45, 6 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-(fluoromethyl)pyrrolidin-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 168952224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).