8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one

C19H16N4O2S — CID 1239405

IUPAC8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one
SMILESCOCc1cc(C)nc2sc3c(c12)NC(=O)Cn1c-3nc2ccccc21
InChIInChI=1S/C19H16N4O2S/c1-10-7-11(9-25-2)15-16-17(26-19(15)20-10)18-21-12-5-3-4-6-13(12)23(18)8-14(24)22-16/h3-7H,8-9H2,1-2H3,(H,22,24)
InChIKeyYGCAFLCWQCQLMM-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.72
Rot. Bonds2

About 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one

8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one (PubChem CID 1239405) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one.

Molecular Properties

Compound Name8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one
PubChem CID1239405
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one
SMILESCOCc1cc(C)nc2sc3c(c12)NC(=O)Cn1c-3nc2ccccc21
InChIInChI=1S/C19H16N4O2S/c1-10-7-11(9-25-2)15-16-17(26-19(15)20-10)18-21-12-5-3-4-6-13(12)23(18)8-14(24)22-16/h3-7H,8-9H2,1-2H3,(H,22,24)
InChIKeyYGCAFLCWQCQLMM-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one?
The IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one (CID 1239405) is 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one.
What is the SMILES notation for 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one?
The canonical SMILES for 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one is COCc1cc(C)nc2sc3c(c12)NC(=O)Cn1c-3nc2ccccc21.
What is the InChIKey of 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one?
The InChIKey is YGCAFLCWQCQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-10-7-11(9-25-2)15-16-17(26-19(15)20-10)18-21-12-5-3-4-6-13(12)23(18)8-14(24)22-16/h3-7H,8-9H2,1-2H3,(H,22,24).
What are the key properties of 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one?
8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one has a molecular weight of 364.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-6-methyl-3-thia-5,11,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-12-one is sourced from PubChem (CID 1239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).