4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one

C20H21N5O2 — CID 70717090

IUPAC4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)c(=O)[nH]1
InChIInChI=1S/C20H21N5O2/c1-13-12-14(2)21-19(26)17(13)20(27)24-9-8-16-22-23-18(25(16)11-10-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,26)
InChIKeyKFXFLIYXXDPWNJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.95
Rot. Bonds2

About 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one

4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one (PubChem CID 70717090) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
PubChem CID70717090
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)c(=O)[nH]1
InChIInChI=1S/C20H21N5O2/c1-13-12-14(2)21-19(26)17(13)20(27)24-9-8-16-22-23-18(25(16)11-10-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,26)
InChIKeyKFXFLIYXXDPWNJ-UHFFFAOYSA-N
XLogP1.95
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one with MolForge

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Related Compounds

(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 70743647
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
2-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 70707308
4,6-dimethyl-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70774566
4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 56705242
(4S)-1-methyl-4-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
CID 99938628
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
CID 95723576
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77091292
3-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
CID 166199217
3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 75375735
2-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]acetic acid
CID 62691283
2-(methylamino)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 120704817

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one (CID 70717090) is 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one is Cc1cc(C)c(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one?
The InChIKey is KFXFLIYXXDPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-12-14(2)21-19(26)17(13)20(27)24-9-8-16-22-23-18(25(16)11-10-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,26).
What are the key properties of 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one?
4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one has a molecular weight of 363.42 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one is sourced from PubChem (CID 70717090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).