9-(5-bromo-2-methoxyphenyl)-11-(2-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

C26H20BrFN4O2S — CID 4872142

IUPAC9-(5-bromo-2-methoxyphenyl)-11-(2-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
SMILESCOc1ccc(Br)cc1C1Oc2ccccc2C2=C1C(c1ccccc1F)n1nc(SC)nc1N2
InChIInChI=1S/C26H20BrFN4O2S/c1-33-19-12-11-14(27)13-17(19)24-21-22(16-8-4-6-10-20(16)34-24)29-25-30-26(35-2)31-32(25)23(21)15-7-3-5-9-18(15)28/h3-13,23-24H,1-2H3,(H,29,30,31)
InChIKeyMZSYKZYIMJATDR-UHFFFAOYSA-N
MW551.44 g/mol
LogP6.47
Rot. Bonds4

About 9-(5-bromo-2-methoxyphenyl)-11-(2-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

9-(5-bromo-2-methoxyphenyl)-11-(2-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 4872142) has the molecular formula C26H20BrFN4O2S and a molecular weight of 551.44 g/mol. Its IUPAC name is 9-(5-bromo-2-methoxyphenyl)-11-(2-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 Name9-(5-bromo-2-methoxyphenyl)-11-(2-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 CID4872142
Molecular FormulaC26H20BrFN4O2S
Molecular Weight551.44 g/mol
Exact Mass550.05
IUPAC Name9-(5-bromo-2-methoxyphenyl)-11-(2-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
SMILESCOc1ccc(Br)cc1C1Oc2ccccc2C2=C1C(c1ccccc1F)n1nc(SC)nc1N2
InChIInChI=1S/C26H20BrFN4O2S/c1-33-19-12-11-14(27)13-17(19)24-21-22(16-8-4-6-10-20(16)34-24)29-25-30-26(35-2)31-32(25)23(21)15-7-3-5-9-18(15)28/h3-13,23-24H,1-2H3,(H,29,30,31)
InChIKeyMZSYKZYIMJATDR-UHFFFAOYSA-N
XLogP6.47
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(5-bromo-2-methoxyphenyl)-11-(2-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(9S,11S)-9,11-bis(2-methoxyphenyl)-14-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 136688942
(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
(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
(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
(9R,11S)-11-(4-bromophenyl)-9-(2-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 136688913
(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
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
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
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
(9S,11S)-11-(2-methoxyphenyl)-9-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874637
9-(5-bromo-2-methoxyphenyl)-4-chloro-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 4920070

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-methoxyphenyl)-11-(2-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 9-(5-bromo-2-methoxyphenyl)-11-(2-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 4872142) is 9-(5-bromo-2-methoxyphenyl)-11-(2-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 9-(5-bromo-2-methoxyphenyl)-11-(2-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 9-(5-bromo-2-methoxyphenyl)-11-(2-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 COc1ccc(Br)cc1C1Oc2ccccc2C2=C1C(c1ccccc1F)n1nc(SC)nc1N2.
What is the InChIKey of 9-(5-bromo-2-methoxyphenyl)-11-(2-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 MZSYKZYIMJATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN4O2S/c1-33-19-12-11-14(27)13-17(19)24-21-22(16-8-4-6-10-20(16)34-24)29-25-30-26(35-2)31-32(25)23(21)15-7-3-5-9-18(15)28/h3-13,23-24H,1-2H3,(H,29,30,31).
What are the key properties of 9-(5-bromo-2-methoxyphenyl)-11-(2-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?
9-(5-bromo-2-methoxyphenyl)-11-(2-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 551.44 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-methoxyphenyl)-11-(2-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 4872142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).