7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one

C15H14N4O3S — CID 166835769

IUPAC7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2csc(n2)CO1
InChIInChI=1S/C15H14N4O3S/c20-15-16-4-1-5-21-9-2-3-11-10(6-9)14(19-18-11)12-8-23-13(17-12)7-22-15/h2-3,6,8H,1,4-5,7H2,(H,16,20)(H,18,19)
InChIKeyDMSSQLOGSJSXFI-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.70
Rot. Bonds

About 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one

7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one (PubChem CID 166835769) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one.

Molecular Properties

Compound Name7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
PubChem CID166835769
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2csc(n2)CO1
InChIInChI=1S/C15H14N4O3S/c20-15-16-4-1-5-21-9-2-3-11-10(6-9)14(19-18-11)12-8-23-13(17-12)7-22-15/h2-3,6,8H,1,4-5,7H2,(H,16,20)(H,18,19)
InChIKeyDMSSQLOGSJSXFI-UHFFFAOYSA-N
XLogP2.70
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The IUPAC name of 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one (CID 166835769) is 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one.
What is the SMILES notation for 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The canonical SMILES for 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2csc(n2)CO1.
What is the InChIKey of 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The InChIKey is DMSSQLOGSJSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-15-16-4-1-5-21-9-2-3-11-10(6-9)14(19-18-11)12-8-23-13(17-12)7-22-15/h2-3,6,8H,1,4-5,7H2,(H,16,20)(H,18,19).
What are the key properties of 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one has a molecular weight of 330.37 g/mol, XLogP of 2.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dioxa-4-thia-9,18,19,22-tetrazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one is sourced from PubChem (CID 166835769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).