4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

C23H12ClFN2S — CID 25002608

IUPAC4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESFc1cccc(Cl)c1-c1nc2c3ccccc3c3sc4ccccc4c3c2[nH]1
InChIInChI=1S/C23H12ClFN2S/c24-15-9-5-10-16(25)19(15)23-26-20-12-6-1-2-7-13(12)22-18(21(20)27-23)14-8-3-4-11-17(14)28-22/h1-11H,(H,26,27)
InChIKeyZXKIRNCRPDJVEA-UHFFFAOYSA-N
MW402.88 g/mol
LogP7.54
Rot. Bonds1

About 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (PubChem CID 25002608) has the molecular formula C23H12ClFN2S and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
PubChem CID25002608
Molecular FormulaC23H12ClFN2S
Molecular Weight402.88 g/mol
Exact Mass402.04
IUPAC Name4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESFc1cccc(Cl)c1-c1nc2c3ccccc3c3sc4ccccc4c3c2[nH]1
InChIInChI=1S/C23H12ClFN2S/c24-15-9-5-10-16(25)19(15)23-26-20-12-6-1-2-7-13(12)22-18(21(20)27-23)14-8-3-4-11-17(14)28-22/h1-11H,(H,26,27)
InChIKeyZXKIRNCRPDJVEA-UHFFFAOYSA-N
XLogP7.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (CID 25002608) is 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is Fc1cccc(Cl)c1-c1nc2c3ccccc3c3sc4ccccc4c3c2[nH]1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The InChIKey is ZXKIRNCRPDJVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClFN2S/c24-15-9-5-10-16(25)19(15)23-26-20-12-6-1-2-7-13(12)22-18(21(20)27-23)14-8-3-4-11-17(14)28-22/h1-11H,(H,26,27).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene has a molecular weight of 402.88 g/mol, XLogP of 7.54, 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)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is sourced from PubChem (CID 25002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).