4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C22H14ClFN4OS — CID 3794724

IUPAC4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1ccccc1C1Oc2ccc(Cl)cc2C2=C1C(c1cccs1)n1ncnc1N2
InChIInChI=1S/C22H14ClFN4OS/c23-12-7-8-16-14(10-12)19-18(21(29-16)13-4-1-2-5-15(13)24)20(17-6-3-9-30-17)28-22(27-19)25-11-26-28/h1-11,20-21H,(H,25,26,27)
InChIKeyBBVYPBPYLMIYJS-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.69
Rot. Bonds2

About 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3794724) has the molecular formula C22H14ClFN4OS and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3794724
Molecular FormulaC22H14ClFN4OS
Molecular Weight436.90 g/mol
Exact Mass436.06
IUPAC Name4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1ccccc1C1Oc2ccc(Cl)cc2C2=C1C(c1cccs1)n1ncnc1N2
InChIInChI=1S/C22H14ClFN4OS/c23-12-7-8-16-14(10-12)19-18(21(29-16)13-4-1-2-5-15(13)24)20(17-6-3-9-30-17)28-22(27-19)25-11-26-28/h1-11,20-21H,(H,25,26,27)
InChIKeyBBVYPBPYLMIYJS-UHFFFAOYSA-N
XLogP5.69
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3794724) is 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1ccccc1C1Oc2ccc(Cl)cc2C2=C1C(c1cccs1)n1ncnc1N2.
What is the InChIKey of 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is BBVYPBPYLMIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4OS/c23-12-7-8-16-14(10-12)19-18(21(29-16)13-4-1-2-5-15(13)24)20(17-6-3-9-30-17)28-22(27-19)25-11-26-28/h1-11,20-21H,(H,25,26,27).
What are the key properties of 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 436.90 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3794724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).