(9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H23FN4OS — CID 136701472

IUPAC(9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H23FN4OS/c1-15-4-7-17(8-5-15)24-22-23(29-26-30-27(34-3)31-32(24)26)20-14-16(2)6-13-21(20)33-25(22)18-9-11-19(28)12-10-18/h4-14,24-25H,1-3H3,(H,29,30,31)/t24-,25-/m0/s1
InChIKeySNMFLFNLJLXUFE-DQEYMECFSA-N
MW470.57 g/mol
LogP6.32
Rot. Bonds3

About (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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 136701472) has the molecular formula C27H23FN4OS and a molecular weight of 470.57 g/mol. Its IUPAC name is (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136701472
Molecular FormulaC27H23FN4OS
Molecular Weight470.57 g/mol
Exact Mass470.16
IUPAC Name(9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H23FN4OS/c1-15-4-7-17(8-5-15)24-22-23(29-26-30-27(34-3)31-32(24)26)20-14-16(2)6-13-21(20)33-25(22)18-9-11-19(28)12-10-18/h4-14,24-25H,1-3H3,(H,29,30,31)/t24-,25-/m0/s1
InChIKeySNMFLFNLJLXUFE-DQEYMECFSA-N
XLogP6.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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

(9S,11R)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136822433
(9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-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 136752717
11-(4-methylphenyl)-14-methylsulfanyl-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 3704638
(9R,11R)-9-(3-bromophenyl)-11-(4-fluorophenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136745576
9-(4-methylphenyl)-14-methylsulfanyl-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 3771003
11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-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 3697273
(9R,11R)-11-(4-methoxyphenyl)-14-methylsulfanyl-9-(4-propan-2-ylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2006224
14-methylsulfanyl-9-phenyl-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 3738947
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,11S)-11-(4-ethoxy-3-methoxyphenyl)-14-methylsulfanyl-9-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 136752728
(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
(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

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136701472) is (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1=C(N2)c2cc(C)ccc2O[C@H]1c1ccc(F)cc1.
What is the InChIKey of (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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 SNMFLFNLJLXUFE-DQEYMECFSA-N. The full InChI is InChI=1S/C27H23FN4OS/c1-15-4-7-17(8-5-15)24-22-23(29-26-30-27(34-3)31-32(24)26)20-14-16(2)6-13-21(20)33-25(22)18-9-11-19(28)12-10-18/h4-14,24-25H,1-3H3,(H,29,30,31)/t24-,25-/m0/s1.
What are the key properties of (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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 470.57 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-14-methylsulfanyl-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 136701472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).