(9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C25H19FN4O2 — CID 136667815

IUPAC(9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccccc2F)c1
InChIInChI=1S/C25H19FN4O2/c1-31-16-8-6-7-15(13-16)23-21-22(29-25-27-14-28-30(23)25)18-10-3-5-12-20(18)32-24(21)17-9-2-4-11-19(17)26/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24+/m1/s1
InChIKeyQIXOQKNKXURJFO-RPWUZVMVSA-N
MW426.45 g/mol
LogP4.99
Rot. Bonds3

About (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-methoxyphenyl)-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 136667815) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136667815
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name(9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccccc2F)c1
InChIInChI=1S/C25H19FN4O2/c1-31-16-8-6-7-15(13-16)23-21-22(29-25-27-14-28-30(23)25)18-10-3-5-12-20(18)32-24(21)17-9-2-4-11-19(17)26/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24+/m1/s1
InChIKeyQIXOQKNKXURJFO-RPWUZVMVSA-N
XLogP4.99
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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

(9R,11S)-11-(3-methoxyphenyl)-9-(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 136688889
(9S,11S)-9-(4-chlorophenyl)-11-(3-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 136667613
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
11-(3-methoxyphenyl)-9-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 3561832
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 136723035
(9S,11R)-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 1109722
9-(2,4-dimethoxyphenyl)-11-(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 3719322
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(3-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 136752635
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(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 1109785
(9R,11S)-11-(3,4-dimethoxyphenyl)-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 1109747
(9S,11R)-9-(3-chlorophenyl)-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 136667908
(9R,11S)-9-(2-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667793

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-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 136667815) is (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccccc2F)c1.
What is the InChIKey of (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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 QIXOQKNKXURJFO-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-31-16-8-6-7-15(13-16)23-21-22(29-25-27-14-28-30(23)25)18-10-3-5-12-20(18)32-24(21)17-9-2-4-11-19(17)26/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24+/m1/s1.
What are the key properties of (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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-(2-fluorophenyl)-11-(3-methoxyphenyl)-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 426.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-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 136667815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).