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

C25H18ClFN4OS — CID 3441792

IUPAC4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1
InChIInChI=1S/C25H18ClFN4OS/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)32-24)30-25-28-13-29-31(25)23(21)14-2-7-17(27)8-3-14/h2-13,23-24H,1H3,(H,28,29,30)
InChIKeyYGMRUBDKZBFDMU-UHFFFAOYSA-N
MW476.96 g/mol
LogP6.35
Rot. Bonds3

About 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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 3441792) has the molecular formula C25H18ClFN4OS and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3441792
Molecular FormulaC25H18ClFN4OS
Molecular Weight476.96 g/mol
Exact Mass476.09
IUPAC Name4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1
InChIInChI=1S/C25H18ClFN4OS/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)32-24)30-25-28-13-29-31(25)23(21)14-2-7-17(27)8-3-14/h2-13,23-24H,1H3,(H,28,29,30)
InChIKeyYGMRUBDKZBFDMU-UHFFFAOYSA-N
XLogP6.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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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Related Compounds

4-chloro-11-(4-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3838915
(9S,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674252
(9R,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674250
(9S,11S)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674253
(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748708
4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3129502
4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
CID 137077609
(9S,11R)-4-chloro-11-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752726
(9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136722997
(9R,11S)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742642
(9R,11R)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742640
(9R,11R)-4-chloro-9,11-bis(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136749090

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3441792) is 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CSc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(F)cc2)n2ncnc2N3)cc1.
What is the InChIKey of 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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 YGMRUBDKZBFDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4OS/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)32-24)30-25-28-13-29-31(25)23(21)14-2-7-17(27)8-3-14/h2-13,23-24H,1H3,(H,28,29,30).
What are the key properties of 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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 476.96 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-(4-fluorophenyl)-9-(4-methylsulfanylphenyl)-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 3441792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).