14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C17H19N5O2S — CID 658826

IUPAC14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O
InChIInChI=1S/C17H19N5O2S/c1-21-17(23)14-13(19-20-21)12-10-4-2-3-5-11(10)15(18-16(12)25-14)22-6-8-24-9-7-22/h2-9H2,1H3
InChIKeyHKOPEGBXRRLYCM-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.65
Rot. Bonds1

About 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 658826) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID658826
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O
InChIInChI=1S/C17H19N5O2S/c1-21-17(23)14-13(19-20-21)12-10-4-2-3-5-11(10)15(18-16(12)25-14)22-6-8-24-9-7-22/h2-9H2,1H3
InChIKeyHKOPEGBXRRLYCM-UHFFFAOYSA-N
XLogP1.65
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 658826) is 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O.
What is the InChIKey of 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is HKOPEGBXRRLYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-21-17(23)14-13(19-20-21)12-10-4-2-3-5-11(10)15(18-16(12)25-14)22-6-8-24-9-7-22/h2-9H2,1H3.
What are the key properties of 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 357.44 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 658826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).