1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C21H15NOS — CID 118049652

IUPAC1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCN1c2cccc3c2C2(C)c4c(cccc4Sc4cccc1c42)O3
InChIInChI=1S/C21H15NOS/c1-21-18-12-6-3-8-14(18)23-15-9-5-11-17(20(15)21)24-16-10-4-7-13(19(16)21)22(12)2/h3-11H,1-2H3
InChIKeyAQVZBBXAECINJV-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.69
Rot. Bonds

About 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 118049652) has the molecular formula C21H15NOS and a molecular weight of 329.42 g/mol. Its IUPAC name is 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID118049652
Molecular FormulaC21H15NOS
Molecular Weight329.42 g/mol
Exact Mass329.09
IUPAC Name1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCN1c2cccc3c2C2(C)c4c(cccc4Sc4cccc1c42)O3
InChIInChI=1S/C21H15NOS/c1-21-18-12-6-3-8-14(18)23-15-9-5-11-17(20(15)21)24-16-10-4-7-13(19(16)21)22(12)2/h3-11H,1-2H3
InChIKeyAQVZBBXAECINJV-UHFFFAOYSA-N
XLogP5.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 118049652) is 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is CN1c2cccc3c2C2(C)c4c(cccc4Sc4cccc1c42)O3.
What is the InChIKey of 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is AQVZBBXAECINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NOS/c1-21-18-12-6-3-8-14(18)23-15-9-5-11-17(20(15)21)24-16-10-4-7-13(19(16)21)22(12)2/h3-11H,1-2H3.
What are the key properties of 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 329.42 g/mol, XLogP of 5.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,22-dimethyl-8-oxa-14-thia-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 118049652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).