8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C18H9NOS2 — CID 177106396

IUPAC8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Sc1cccc4c1N3c1c(cccc1S4)O2
InChIInChI=1S/C18H9NOS2/c1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)19(16)17-11(20-10)5-2-7-13(17)22-15/h1-9H
InChIKeyCMCRNLQCXGOVLV-UHFFFAOYSA-N
MW319.41 g/mol
LogP6.19
Rot. Bonds

About 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 177106396) has the molecular formula C18H9NOS2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
PubChem CID177106396
Molecular FormulaC18H9NOS2
Molecular Weight319.41 g/mol
Exact Mass319.01
IUPAC Name8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESc1cc2c3c(c1)Sc1cccc4c1N3c1c(cccc1S4)O2
InChIInChI=1S/C18H9NOS2/c1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)19(16)17-11(20-10)5-2-7-13(17)22-15/h1-9H
InChIKeyCMCRNLQCXGOVLV-UHFFFAOYSA-N
XLogP6.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

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12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
magnesium;2H-phenoxathiin-2-ide;bromide
CID 86023756
8,36-dioxa-22-thia-15,29-diaza-1-silanonacyclo[27.13.0.01,15.02,7.09,14.016,21.023,28.030,35.037,42]dotetraconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39,41-octadecaene
CID 155625091
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CID 118532545
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 177106396) is 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is c1cc2c3c(c1)Sc1cccc4c1N3c1c(cccc1S4)O2.
What is the InChIKey of 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The InChIKey is CMCRNLQCXGOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NOS2/c1-4-10-16-12(6-1)21-14-8-3-9-15-18(14)19(16)17-11(20-10)5-2-7-13(17)22-15/h1-9H.
What are the key properties of 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 319.41 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 177106396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).