4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

C19H30N4O6S — CID 156612276

IUPAC4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCc1c(C(=O)N2CCNC(=O)C3CCCCC3N(S(C)(=O)=O)CC2)noc1C
InChIInChI=1S/C19H30N4O6S/c1-13-15(12-28-2)17(21-29-13)19(25)22-9-8-20-18(24)14-6-4-5-7-16(14)23(11-10-22)30(3,26)27/h14,16H,4-12H2,1-3H3,(H,20,24)
InChIKeyZQOGXIPENZRAJW-UHFFFAOYSA-N
MW442.54 g/mol
LogP0.52
Rot. Bonds4

About 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (PubChem CID 156612276) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
PubChem CID156612276
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Name4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCc1c(C(=O)N2CCNC(=O)C3CCCCC3N(S(C)(=O)=O)CC2)noc1C
InChIInChI=1S/C19H30N4O6S/c1-13-15(12-28-2)17(21-29-13)19(25)22-9-8-20-18(24)14-6-4-5-7-16(14)23(11-10-22)30(3,26)27/h14,16H,4-12H2,1-3H3,(H,20,24)
InChIKeyZQOGXIPENZRAJW-UHFFFAOYSA-N
XLogP0.52
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one with MolForge

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Related Compounds

4-(1H-indazole-3-carbonyl)-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612298
6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612345
6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612302
[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70726176
2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612303
1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612111
2-cyclopropyl-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70752399
[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 110159724
[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118766446
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 70708295
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 70716299
(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 146048596

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The IUPAC name of 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (CID 156612276) is 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.
What is the SMILES notation for 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The canonical SMILES for 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is COCc1c(C(=O)N2CCNC(=O)C3CCCCC3N(S(C)(=O)=O)CC2)noc1C.
What is the InChIKey of 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The InChIKey is ZQOGXIPENZRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-13-15(12-28-2)17(21-29-13)19(25)22-9-8-20-18(24)14-6-4-5-7-16(14)23(11-10-22)30(3,26)27/h14,16H,4-12H2,1-3H3,(H,20,24).
What are the key properties of 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one has a molecular weight of 442.54 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is sourced from PubChem (CID 156612276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).