2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C18H10N2OS — CID 15643039

IUPAC2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(cnc2c1)Sc1cnc2ccccc2c1O3
InChIInChI=1S/C18H10N2OS/c1-3-7-13-11(5-1)17-15(9-19-13)22-16-10-20-14-8-4-2-6-12(14)18(16)21-17/h1-10H
InChIKeyHRIXVDOHBXLWBN-UHFFFAOYSA-N
MW302.36 g/mol
LogP5.04
Rot. Bonds

About 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 15643039) has the molecular formula C18H10N2OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID15643039
Molecular FormulaC18H10N2OS
Molecular Weight302.36 g/mol
Exact Mass302.05
IUPAC Name2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(cnc2c1)Sc1cnc2ccccc2c1O3
InChIInChI=1S/C18H10N2OS/c1-3-7-13-11(5-1)17-15(9-19-13)22-16-10-20-14-8-4-2-6-12(14)18(16)21-17/h1-10H
InChIKeyHRIXVDOHBXLWBN-UHFFFAOYSA-N
XLogP5.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 15643039) is 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc2c3c(cnc2c1)Sc1cnc2ccccc2c1O3.
What is the InChIKey of 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is HRIXVDOHBXLWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2OS/c1-3-7-13-11(5-1)17-15(9-19-13)22-16-10-20-14-8-4-2-6-12(14)18(16)21-17/h1-10H.
What are the key properties of 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 302.36 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-13-thia-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 15643039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).