24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene

C21H14N2OS — CID 174282583

IUPAC24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene
SMILESCn1c2cccc3c4ccsc4n4c5c(ccc1c5c32)C1OC=CC14
InChIInChI=1S/C21H14N2OS/c1-22-14-4-2-3-11-12-8-10-25-21(12)23-16-7-9-24-20(16)13-5-6-15(22)18(17(11)14)19(13)23/h2-10,16,20H,1H3
InChIKeyRQBAONRSIOARJH-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.64
Rot. Bonds

About 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene

24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene (PubChem CID 174282583) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene.

Molecular Properties

Compound Name24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene
PubChem CID174282583
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene
SMILESCn1c2cccc3c4ccsc4n4c5c(ccc1c5c32)C1OC=CC14
InChIInChI=1S/C21H14N2OS/c1-22-14-4-2-3-11-12-8-10-25-21(12)23-16-7-9-24-20(16)13-5-6-15(22)18(17(11)14)19(13)23/h2-10,16,20H,1H3
InChIKeyRQBAONRSIOARJH-UHFFFAOYSA-N
XLogP5.64
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene?
The IUPAC name of 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene (CID 174282583) is 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene.
What is the SMILES notation for 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene?
The canonical SMILES for 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene is Cn1c2cccc3c4ccsc4n4c5c(ccc1c5c32)C1OC=CC14.
What is the InChIKey of 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene?
The InChIKey is RQBAONRSIOARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-22-14-4-2-3-11-12-8-10-25-21(12)23-16-7-9-24-20(16)13-5-6-15(22)18(17(11)14)19(13)23/h2-10,16,20H,1H3.
What are the key properties of 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene?
24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene has a molecular weight of 342.42 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-17-oxa-11-thia-13,24-diazaheptacyclo[11.9.1.13,22.02,7.08,12.014,18.019,23]tetracosa-1(22),2(7),3,5,8(12),9,15,19(23),20-nonaene is sourced from PubChem (CID 174282583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).