7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene

C16H17N3O3S — CID 170698536

IUPAC7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
SMILESc1cc2[nH]nc3c2cc1OCCOCCCOCc1ncc-3s1
InChIInChI=1S/C16H17N3O3S/c1-4-20-6-7-22-11-2-3-13-12(8-11)16(19-18-13)14-9-17-15(23-14)10-21-5-1/h2-3,8-9H,1,4-7,10H2,(H,18,19)
InChIKeyKGCYAQZEYSLPPF-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.00
Rot. Bonds

About 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene

7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene (PubChem CID 170698536) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
PubChem CID170698536
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
SMILESc1cc2[nH]nc3c2cc1OCCOCCCOCc1ncc-3s1
InChIInChI=1S/C16H17N3O3S/c1-4-20-6-7-22-11-2-3-13-12(8-11)16(19-18-13)14-9-17-15(23-14)10-21-5-1/h2-3,8-9H,1,4-7,10H2,(H,18,19)
InChIKeyKGCYAQZEYSLPPF-UHFFFAOYSA-N
XLogP3.00
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene with MolForge

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Related Compounds

3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
CID 174172924
3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 174172927
4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 166835881
(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 165126999
5,8,11,14-tetraoxa-19,22-diazatetracyclo[13.6.4.14,21.018,24]hexacosa-1(21),2,4(26),15(25),16,18(24)-hexaene
CID 15430397
4-fluoro-14-oxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 171058978
8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
CID 166835846
(12R)-12-methyl-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
CID 170698474
2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 166836033
4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene
CID 46202197
2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene
CID 10011193

Frequently Asked Questions

What is the IUPAC name of 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The IUPAC name of 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene (CID 170698536) is 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene.
What is the SMILES notation for 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The canonical SMILES for 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene is c1cc2[nH]nc3c2cc1OCCOCCCOCc1ncc-3s1.
What is the InChIKey of 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
The InChIKey is KGCYAQZEYSLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-20-6-7-22-11-2-3-13-12(8-11)16(19-18-13)14-9-17-15(23-14)10-21-5-1/h2-3,8-9H,1,4-7,10H2,(H,18,19).
What are the key properties of 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene?
7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene has a molecular weight of 331.40 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene is sourced from PubChem (CID 170698536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).