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

C20H27N5O4S — CID 156612298

IUPAC4-(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
SMILESCS(=O)(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CCNC(=O)C2CCCCC21
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)25-13-12-24(11-10-21-19(26)15-7-3-5-9-17(15)25)20(27)18-14-6-2-4-8-16(14)22-23-18/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3,(H,21,26)(H,22,23)
InChIKeyRUNIECNEYGYBGO-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.96
Rot. Bonds2

About 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

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 (PubChem CID 156612298) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID156612298
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name4-(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
SMILESCS(=O)(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CCNC(=O)C2CCCCC21
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)25-13-12-24(11-10-21-19(26)15-7-3-5-9-17(15)25)20(27)18-14-6-2-4-8-16(14)22-23-18/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3,(H,21,26)(H,22,23)
InChIKeyRUNIECNEYGYBGO-UHFFFAOYSA-N
XLogP0.96
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
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
6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612308
6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612302
1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 71912055
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509
N-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]methanesulfonamide
CID 51079181
1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110158896
3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
CID 86937466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CCNC(=O)C2CCCCC21.
What is the InChIKey of 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?
The InChIKey is RUNIECNEYGYBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-30(28,29)25-13-12-24(11-10-21-19(26)15-7-3-5-9-17(15)25)20(27)18-14-6-2-4-8-16(14)22-23-18/h2,4,6,8,15,17H,3,5,7,9-13H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 433.53 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156612298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).