22-methyl-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

C20H13NOS — CID 123423574

IUPAC22-methyl-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
SMILESCN1c2cccc3c2C2c4c(cccc4Sc4cccc1c42)O3
InChIInChI=1S/C20H13NOS/c1-21-11-5-2-7-13-17(11)20-18-12(21)6-3-9-15(18)23-16-10-4-8-14(22-13)19(16)20/h2-10,20H,1H3
InChIKeyUVCIHWOWWBYFKJ-UHFFFAOYSA-N
MW315.40 g/mol
LogP5.52
Rot. Bonds

About 22-methyl-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

22-methyl-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 123423574) has the molecular formula C20H13NOS and a molecular weight of 315.40 g/mol. Its IUPAC name is 22-methyl-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 Name22-methyl-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 CID123423574
Molecular FormulaC20H13NOS
Molecular Weight315.40 g/mol
Exact Mass315.07
IUPAC Name22-methyl-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
SMILESCN1c2cccc3c2C2c4c(cccc4Sc4cccc1c42)O3
InChIInChI=1S/C20H13NOS/c1-21-11-5-2-7-13-17(11)20-18-12(21)6-3-9-15(18)23-16-10-4-8-14(22-13)19(16)20/h2-10,20H,1H3
InChIKeyUVCIHWOWWBYFKJ-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 22-methyl-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 22-methyl-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 22-methyl-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 123423574) is 22-methyl-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 22-methyl-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 22-methyl-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 CN1c2cccc3c2C2c4c(cccc4Sc4cccc1c42)O3.
What is the InChIKey of 22-methyl-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 UVCIHWOWWBYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NOS/c1-21-11-5-2-7-13-17(11)20-18-12(21)6-3-9-15(18)23-16-10-4-8-14(22-13)19(16)20/h2-10,20H,1H3.
What are the key properties of 22-methyl-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?
22-methyl-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 315.40 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-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 123423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).