carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one

C24H23N5O4 — CID 159682877

IUPACcarbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
SMILESCc1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCCOCC5)[nH]c34)nn2)cc1.O=C=O
InChIInChI=1S/C23H23N5O2.CO2/c1-16-6-8-17(9-7-16)28-15-20(25-26-28)18-4-2-5-19-21(29)14-22(24-23(18)19)27-10-3-12-30-13-11-27;2-1-3/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,29);
InChIKeyMVKPCIFKIXTJEV-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.73
Rot. Bonds3

About carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one

carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one (PubChem CID 159682877) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Namecarbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
PubChem CID159682877
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namecarbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
SMILESCc1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCCOCC5)[nH]c34)nn2)cc1.O=C=O
InChIInChI=1S/C23H23N5O2.CO2/c1-16-6-8-17(9-7-16)28-15-20(25-26-28)18-4-2-5-19-21(29)14-22(24-23(18)19)27-10-3-12-30-13-11-27;2-1-3/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,29);
InChIKeyMVKPCIFKIXTJEV-UHFFFAOYSA-N
XLogP2.73
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(2-acetylphenyl)-2-morpholin-4-yl-1H-quinolin-4-one
CID 69199746
6-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-morpholin-4-yl-1H-quinolin-4-one
CID 118690760
2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid
CID 118690758
1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 118690812
8-chloro-2-morpholin-4-yl-1H-1,7-naphthyridin-4-one;ethane
CID 145012194
6-[1-[4-(5,17-dimethyl-8,14,24,27,32-pentaoxa-1,11,21-triazatetracyclo[19.8.5.02,7.015,20]tetratriaconta-2(7),3,5,15(20),16,18-hexaen-11-yl)-3-methoxyphenyl]triazol-4-yl]-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 123484625
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
6-(azepan-1-yl)-4-morpholin-4-yl-1H-pyridin-2-one
CID 156533558
2-ethyl-6-[1-[3-(2-methoxyethoxy)-4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]triazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 70674714
4-[4-[1-(3-methylphenyl)triazol-4-yl]-1,3-thiazol-2-yl]morpholine
CID 166230979
(3-methylphenyl)-[2-[1-(4-methylphenyl)triazol-4-yl]phenyl]methanone
CID 132537682
2-(2,3-dimethoxyphenyl)-6-morpholin-4-yl-1H-quinolin-4-one
CID 56643677

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one?
The IUPAC name of carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one (CID 159682877) is carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one.
What is the SMILES notation for carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one?
The canonical SMILES for carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one is Cc1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCCOCC5)[nH]c34)nn2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one?
The InChIKey is MVKPCIFKIXTJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.CO2/c1-16-6-8-17(9-7-16)28-15-20(25-26-28)18-4-2-5-19-21(29)14-22(24-23(18)19)27-10-3-12-30-13-11-27;2-1-3/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,29);.
What are the key properties of carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one?
carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one has a molecular weight of 445.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one is sourced from PubChem (CID 159682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).