13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C17H15N5O2S — CID 136674639

IUPAC13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1[nH]c(CN2CCOCC2)nc2c1sc1nc3ccccc3nc12
InChIInChI=1S/C17H15N5O2S/c23-16-15-13(20-12(21-16)9-22-5-7-24-8-6-22)14-17(25-15)19-11-4-2-1-3-10(11)18-14/h1-4H,5-9H2,(H,20,21,23)
InChIKeyBUJZGKZQEZAODT-UHFFFAOYSA-N
MW353.41 g/mol
LogP1.91
Rot. Bonds2

About 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 136674639) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID136674639
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1[nH]c(CN2CCOCC2)nc2c1sc1nc3ccccc3nc12
InChIInChI=1S/C17H15N5O2S/c23-16-15-13(20-12(21-16)9-22-5-7-24-8-6-22)14-17(25-15)19-11-4-2-1-3-10(11)18-14/h1-4H,5-9H2,(H,20,21,23)
InChIKeyBUJZGKZQEZAODT-UHFFFAOYSA-N
XLogP1.91
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 136674639) is 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is O=c1[nH]c(CN2CCOCC2)nc2c1sc1nc3ccccc3nc12.
What is the InChIKey of 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is BUJZGKZQEZAODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c23-16-15-13(20-12(21-16)9-22-5-7-24-8-6-22)14-17(25-15)19-11-4-2-1-3-10(11)18-14/h1-4H,5-9H2,(H,20,21,23).
What are the key properties of 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 353.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(morpholin-4-ylmethyl)-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 136674639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).