(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

C25H18BrFN4OS — CID 136745576

IUPAC(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
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C25H18BrFN4OS/c1-33-25-29-24-28-21-18-7-2-3-8-19(18)32-23(15-5-4-6-16(26)13-15)20(21)22(31(24)30-25)14-9-11-17(27)12-10-14/h2-13,22-23H,1H3,(H,28,29,30)/t22-,23-/m1/s1
InChIKeyUAMGVYQOXXJHHI-DHIUTWEWSA-N
MW521.42 g/mol
LogP6.46
Rot. Bonds3

About (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

(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 (PubChem CID 136745576) has the molecular formula C25H18BrFN4OS and a molecular weight of 521.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136745576
Molecular FormulaC25H18BrFN4OS
Molecular Weight521.42 g/mol
Exact Mass520.04
IUPAC Name(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
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C25H18BrFN4OS/c1-33-25-29-24-28-21-18-7-2-3-8-19(18)32-23(15-5-4-6-16(26)13-15)20(21)22(31(24)30-25)14-9-11-17(27)12-10-14/h2-13,22-23H,1H3,(H,28,29,30)/t22-,23-/m1/s1
InChIKeyUAMGVYQOXXJHHI-DHIUTWEWSA-N
XLogP6.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2O[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (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?
The InChIKey is UAMGVYQOXXJHHI-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H18BrFN4OS/c1-33-25-29-24-28-21-18-7-2-3-8-19(18)32-23(15-5-4-6-16(26)13-15)20(21)22(31(24)30-25)14-9-11-17(27)12-10-14/h2-13,22-23H,1H3,(H,28,29,30)/t22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.42 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136745576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).