5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H20N6O3 — CID 164621611

IUPAC5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C20H20N6O3/c1-12-8-9-15-19(21-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyHXWWFYDNZYRJLS-AWEZNQCLSA-N
MW392.42 g/mol
LogP1.25
Rot. Bonds4

About 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 164621611) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID164621611
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C20H20N6O3/c1-12-8-9-15-19(21-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyHXWWFYDNZYRJLS-AWEZNQCLSA-N
XLogP1.25
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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CID 162396645
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
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5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130314182
5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
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5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 137644221
5-benzyl-N-[(3S)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164611147
5-benzyl-N-[(3S)-1,8-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164617663
5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164617735
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CID 164624738

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 164621611) is 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C.
What is the InChIKey of 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HXWWFYDNZYRJLS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12-8-9-15-19(21-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-1,7-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164621611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).