12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one

C16H16N4O3S — CID 175057647

IUPAC12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one
SMILESCc1c(N2CCC2=O)c(=O)n2c3nc(ncc13)S(=O)C1CCCC12
InChIInChI=1S/C16H16N4O3S/c1-8-9-7-17-16-18-14(9)20(10-3-2-4-11(10)24(16)23)15(22)13(8)19-6-5-12(19)21/h7,10-11H,2-6H2,1H3
InChIKeyULQVLDZSWCJFDE-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.05
Rot. Bonds1

About 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one

12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one (PubChem CID 175057647) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one.

Molecular Properties

Compound Name12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one
PubChem CID175057647
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one
SMILESCc1c(N2CCC2=O)c(=O)n2c3nc(ncc13)S(=O)C1CCCC12
InChIInChI=1S/C16H16N4O3S/c1-8-9-7-17-16-18-14(9)20(10-3-2-4-11(10)24(16)23)15(22)13(8)19-6-5-12(19)21/h7,10-11H,2-6H2,1H3
InChIKeyULQVLDZSWCJFDE-UHFFFAOYSA-N
XLogP1.05
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one with MolForge

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Related Compounds

methane;9-oxo-9λ4-thia-1,11,18-triazatetracyclo[8.6.2.02,8.013,17]octadeca-10,12,14,17-tetraen-16-one
CID 69377142
8-cyclopentyl-5-methyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155572209
5-amino-8-cyclobutyl-6-methyl-2-[[(2R)-2-methylcyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 70952939
6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one;methanamine
CID 144744641
2,6-dicyclohexyl-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163203344
5-amino-2-(butan-2-ylamino)-8-cyclobutyl-6-methylpyrido[2,3-d]pyrimidin-7-one
CID 143885408
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
bis(6-acetyl-8-cyclopentyl-2,5-dimethylpyrido[2,3-d]pyrimidin-7-one);ethane
CID 166112371
6-acetyl-2-[[(3R,4S)-3-hydroxyoxan-4-yl]amino]-5-methyl-8-[(1R,2S)-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 155210504
8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11483180
6-acetyl-8-(2-bicyclo[3.1.0]hexanyl)-5-methyl-2-[[5-(7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 145063356
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839

Frequently Asked Questions

What is the IUPAC name of 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one?
The IUPAC name of 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one (CID 175057647) is 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one.
What is the SMILES notation for 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one?
The canonical SMILES for 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one is Cc1c(N2CCC2=O)c(=O)n2c3nc(ncc13)S(=O)C1CCCC12.
What is the InChIKey of 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one?
The InChIKey is ULQVLDZSWCJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-8-9-7-17-16-18-14(9)20(10-3-2-4-11(10)24(16)23)15(22)13(8)19-6-5-12(19)21/h7,10-11H,2-6H2,1H3.
What are the key properties of 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one?
12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one has a molecular weight of 344.40 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-7-oxo-13-(2-oxoazetidin-1-yl)-7λ4-thia-1,9,16-triazatetracyclo[6.6.2.02,6.011,15]hexadeca-8,10,12,15-tetraen-14-one is sourced from PubChem (CID 175057647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).