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

C16H17N5O2S — CID 135454547

IUPAC8-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
SMILESO=c1[nH]nnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C16H17N5O2S/c22-15-13-12(18-20-19-15)11-9-3-1-2-4-10(9)14(17-16(11)24-13)21-5-7-23-8-6-21/h1-8H2,(H,18,19,22)
InChIKeyZVPMXNSBVHIBRF-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.64
Rot. Bonds1

About 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

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 135454547) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 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 Name8-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 CID135454547
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name8-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
SMILESO=c1[nH]nnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C16H17N5O2S/c22-15-13-12(18-20-19-15)11-9-3-1-2-4-10(9)14(17-16(11)24-13)21-5-7-23-8-6-21/h1-8H2,(H,18,19,22)
InChIKeyZVPMXNSBVHIBRF-UHFFFAOYSA-N
XLogP1.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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 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 135454547) is 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 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 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 O=c1[nH]nnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.
What is the InChIKey of 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 ZVPMXNSBVHIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-15-13-12(18-20-19-15)11-9-3-1-2-4-10(9)14(17-16(11)24-13)21-5-7-23-8-6-21/h1-8H2,(H,18,19,22).
What are the key properties of 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?
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 343.41 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 135454547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).