(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

C27H23FN4O3 — CID 136752478

IUPAC(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
SMILESCOc1cccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c1OC
InChIInChI=1S/C27H23FN4O3/c1-15-7-12-20-19(13-15)23-22(26(35-20)18-5-4-6-21(33-2)25(18)34-3)24(16-8-10-17(28)11-9-16)32-27(31-23)29-14-30-32/h4-14,24,26H,1-3H3,(H,29,30,31)/t24-,26-/m0/s1
InChIKeyCMNXDOKZXKEOQO-AHWVRZQESA-N
MW470.50 g/mol
LogP5.30
Rot. Bonds4

About (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

(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 (PubChem CID 136752478) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136752478
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name(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
SMILESCOc1cccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c1OC
InChIInChI=1S/C27H23FN4O3/c1-15-7-12-20-19(13-15)23-22(26(35-20)18-5-4-6-21(33-2)25(18)34-3)24(16-8-10-17(28)11-9-16)32-27(31-23)29-14-30-32/h4-14,24,26H,1-3H3,(H,29,30,31)/t24-,26-/m0/s1
InChIKeyCMNXDOKZXKEOQO-AHWVRZQESA-N
XLogP5.30
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(9S,11S)-9-(2,3-dimethoxyphenyl)-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 136752505
(9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145956
(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-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 135905867
(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-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 137077654
(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
(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-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 136752562
9-(3,4-dimethoxyphenyl)-11-(4-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 3121626
(9S,11R)-4-chloro-9-(2-methoxyphenyl)-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 136752686
(9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145984
(9R,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145983
(9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109798
(9S,11R)-4-chloro-11-(3,4-dimethoxyphenyl)-9-(4-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 136752726

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c1OC.
What is the InChIKey of (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?
The InChIKey is CMNXDOKZXKEOQO-AHWVRZQESA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-15-7-12-20-19(13-15)23-22(26(35-20)18-5-4-6-21(33-2)25(18)34-3)24(16-8-10-17(28)11-9-16)32-27(31-23)29-14-30-32/h4-14,24,26H,1-3H3,(H,29,30,31)/t24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136752478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).