4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one

C18H17N5O2 — CID 146324027

IUPAC4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)N=C1C=CC(CN3CCOCC3)=CN12
InChIInChI=1S/C18H17N5O2/c24-18-13-2-1-3-14-16(13)17(20-21-18)23-11-12(4-5-15(23)19-14)10-22-6-8-25-9-7-22/h1-5,11H,6-10H2,(H,21,24)
InChIKeyVAOWBFCSSSUJKK-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.56
Rot. Bonds2

About 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one

4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one (PubChem CID 146324027) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one
PubChem CID146324027
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one
SMILESO=c1[nH]nc2c3c(cccc13)N=C1C=CC(CN3CCOCC3)=CN12
InChIInChI=1S/C18H17N5O2/c24-18-13-2-1-3-14-16(13)17(20-21-18)23-11-12(4-5-15(23)19-14)10-22-6-8-25-9-7-22/h1-5,11H,6-10H2,(H,21,24)
InChIKeyVAOWBFCSSSUJKK-UHFFFAOYSA-N
XLogP1.56
TPSA73.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one (CID 146324027) is 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one is O=c1[nH]nc2c3c(cccc13)N=C1C=CC(CN3CCOCC3)=CN12.
What is the InChIKey of 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one?
The InChIKey is VAOWBFCSSSUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18-13-2-1-3-14-16(13)17(20-21-18)23-11-12(4-5-15(23)19-14)10-22-6-8-25-9-7-22/h1-5,11H,6-10H2,(H,21,24).
What are the key properties of 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one?
4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one has a molecular weight of 335.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethyl)-2,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,7,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 146324027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).