4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

C19H10ClFN2S — CID 25005048

IUPAC4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESFc1cccc(Cl)c1-c1nc2c3ccsc3c3ccccc3c2[nH]1
InChIInChI=1S/C19H10ClFN2S/c20-13-6-3-7-14(21)15(13)19-22-16-10-4-1-2-5-11(10)18-12(8-9-24-18)17(16)23-19/h1-9H,(H,22,23)
InChIKeyCRXQJWJNOPFDPA-UHFFFAOYSA-N
MW352.82 g/mol
LogP6.39
Rot. Bonds1

About 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (PubChem CID 25005048) has the molecular formula C19H10ClFN2S and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
PubChem CID25005048
Molecular FormulaC19H10ClFN2S
Molecular Weight352.82 g/mol
Exact Mass352.02
IUPAC Name4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESFc1cccc(Cl)c1-c1nc2c3ccsc3c3ccccc3c2[nH]1
InChIInChI=1S/C19H10ClFN2S/c20-13-6-3-7-14(21)15(13)19-22-16-10-4-1-2-5-11(10)18-12(8-9-24-18)17(16)23-19/h1-9H,(H,22,23)
InChIKeyCRXQJWJNOPFDPA-UHFFFAOYSA-N
XLogP6.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (CID 25005048) is 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is Fc1cccc(Cl)c1-c1nc2c3ccsc3c3ccccc3c2[nH]1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The InChIKey is CRXQJWJNOPFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN2S/c20-13-6-3-7-14(21)15(13)19-22-16-10-4-1-2-5-11(10)18-12(8-9-24-18)17(16)23-19/h1-9H,(H,22,23).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene has a molecular weight of 352.82 g/mol, XLogP of 6.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is sourced from PubChem (CID 25005048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).