5-benzyl-N-[(3S)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H20N6O3 — CID 164627161

IUPAC5-benzyl-N-[(3S)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C20H20N6O3/c1-12-8-15-19(21-10-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)9-13-6-4-3-5-7-13/h3-8,10,14H,9,11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyMXTPPXRYSPZOPG-AWEZNQCLSA-N
MW392.42 g/mol
LogP1.25
Rot. Bonds4

About 5-benzyl-N-[(3S)-1,8-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)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 164627161) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1,8-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)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID164627161
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name5-benzyl-N-[(3S)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C20H20N6O3/c1-12-8-15-19(21-10-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)9-13-6-4-3-5-7-13/h3-8,10,14H,9,11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyMXTPPXRYSPZOPG-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)-1,8-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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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
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5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
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2-amino-N-[(1S)-1-[1-[(2S)-1-cyano-3-pyridin-2-yloxypropan-2-yl]tetrazol-5-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
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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
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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
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5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164629038

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1,8-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)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 164627161) is 5-benzyl-N-[(3S)-1,8-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)-1,8-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)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1cnc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.
What is the InChIKey of 5-benzyl-N-[(3S)-1,8-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MXTPPXRYSPZOPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12-8-15-19(21-10-12)29-11-14(20(28)26(15)2)22-18(27)17-23-16(24-25-17)9-13-6-4-3-5-7-13/h3-8,10,14H,9,11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1,8-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)-1,8-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)-1,8-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 164627161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).