3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C20H20F2N2S — CID 22744042

IUPAC3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFc1cccc(F)c1-c1cc2c3c(c1)C1CNCCC1N3CCSC2
InChIInChI=1S/C20H20F2N2S/c21-16-2-1-3-17(22)19(16)12-8-13-11-25-7-6-24-18-4-5-23-10-15(18)14(9-12)20(13)24/h1-3,8-9,15,18,23H,4-7,10-11H2
InChIKeyZCXZYGJWDLOECP-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.14
Rot. Bonds1

About 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 22744042) has the molecular formula C20H20F2N2S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID22744042
Molecular FormulaC20H20F2N2S
Molecular Weight358.46 g/mol
Exact Mass358.13
IUPAC Name3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFc1cccc(F)c1-c1cc2c3c(c1)C1CNCCC1N3CCSC2
InChIInChI=1S/C20H20F2N2S/c21-16-2-1-3-17(22)19(16)12-8-13-11-25-7-6-24-18-4-5-23-10-15(18)14(9-12)20(13)24/h1-3,8-9,15,18,23H,4-7,10-11H2
InChIKeyZCXZYGJWDLOECP-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one
CID 20627690
(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433357
(11R,16S)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 137458700
(10S,15R)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 10269804
(11R,16S)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20576995
(2R,8S)-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
CID 86593178
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 22036799
(11S,16R)-3-(2,4-dimethylphenyl)-7λ4-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7-oxide
CID 59922320
3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 22021760
(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate
CID 160915916
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 21302498
(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 21302497

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 22744042) is 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is Fc1cccc(F)c1-c1cc2c3c(c1)C1CNCCC1N3CCSC2.
What is the InChIKey of 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is ZCXZYGJWDLOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2S/c21-16-2-1-3-17(22)19(16)12-8-13-11-25-7-6-24-18-4-5-23-10-15(18)14(9-12)20(13)24/h1-3,8-9,15,18,23H,4-7,10-11H2.
What are the key properties of 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 358.46 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 22744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).