(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione

C17H23N3O3 — CID 132517427

IUPAC(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione
SMILESCOC1CCCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12
InChIInChI=1S/C17H23N3O3/c1-13-16(21)20-15(23-2)10-6-7-11-19(20)17(22)18(13)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3/t13-,15?/m0/s1
InChIKeyOLLXXEBJEFIXDH-CFMCSPIPSA-N
MW317.39 g/mol
LogP2.21
Rot. Bonds3

About (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione

(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione (PubChem CID 132517427) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione.

Molecular Properties

Compound Name(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione
PubChem CID132517427
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione
SMILESCOC1CCCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12
InChIInChI=1S/C17H23N3O3/c1-13-16(21)20-15(23-2)10-6-7-11-19(20)17(22)18(13)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3/t13-,15?/m0/s1
InChIKeyOLLXXEBJEFIXDH-CFMCSPIPSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione with MolForge

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Related Compounds

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1-benzyl-6-methoxypiperidin-2-one
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(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
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(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
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(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
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(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
methyl 4-[(4S)-3-benzyl-4-methyl-2,5-dioxoimidazolidin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione?
The IUPAC name of (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione (CID 132517427) is (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione.
What is the SMILES notation for (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione?
The canonical SMILES for (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione is COC1CCCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12.
What is the InChIKey of (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione?
The InChIKey is OLLXXEBJEFIXDH-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13-16(21)20-15(23-2)10-6-7-11-19(20)17(22)18(13)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione?
(3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione has a molecular weight of 317.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-6-methoxy-3-methyl-3,6,7,8,9,10-hexahydro-[1,2,4]triazino[1,2-a]diazepine-1,4-dione is sourced from PubChem (CID 132517427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).