(9S,11S)-11-(2-fluorophenyl)-4-methyl-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

C26H21FN4OS — CID 136752743

IUPAC(9S,11S)-11-(2-fluorophenyl)-4-methyl-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([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)n2ncnc2N3)cc1
InChIInChI=1S/C26H21FN4OS/c1-15-7-12-21-19(13-15)23-22(25(32-21)16-8-10-17(33-2)11-9-16)24(18-5-3-4-6-20(18)27)31-26(30-23)28-14-29-31/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25+/m1/s1
InChIKeyAFRPCAIFVDJDSR-RPBOFIJWSA-N
MW456.55 g/mol
LogP6.01
Rot. Bonds3

About (9S,11S)-11-(2-fluorophenyl)-4-methyl-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

(9S,11S)-11-(2-fluorophenyl)-4-methyl-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 136752743) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 Name(9S,11S)-11-(2-fluorophenyl)-4-methyl-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 CID136752743
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name(9S,11S)-11-(2-fluorophenyl)-4-methyl-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([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)n2ncnc2N3)cc1
InChIInChI=1S/C26H21FN4OS/c1-15-7-12-21-19(13-15)23-22(25(32-21)16-8-10-17(33-2)11-9-16)24(18-5-3-4-6-20(18)27)31-26(30-23)28-14-29-31/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25+/m1/s1
InChIKeyAFRPCAIFVDJDSR-RPBOFIJWSA-N
XLogP6.01
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11S)-11-(2-fluorophenyl)-4-methyl-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-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3851297
(9R,11S)-9-(4-chlorophenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667916
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
(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136722982
(9S,11R)-4-methyl-9-(4-methylphenyl)-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 2145866
(9S,11R)-11-(3,4-dimethoxyphenyl)-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 2000508
(9R,11S)-9-(2,3-dimethoxyphenyl)-11-(4-fluorophenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752478
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800821
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
(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-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 136800981
11-(3-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 5254538
(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-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 136900672

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 136752743) is (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 (9S,11S)-11-(2-fluorophenyl)-4-methyl-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([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)n2ncnc2N3)cc1.
What is the InChIKey of (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 AFRPCAIFVDJDSR-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H21FN4OS/c1-15-7-12-21-19(13-15)23-22(25(32-21)16-8-10-17(33-2)11-9-16)24(18-5-3-4-6-20(18)27)31-26(30-23)28-14-29-31/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25+/m1/s1.
What are the key properties of (9S,11S)-11-(2-fluorophenyl)-4-methyl-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?
(9S,11S)-11-(2-fluorophenyl)-4-methyl-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 456.55 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-11-(2-fluorophenyl)-4-methyl-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 136752743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).