(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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

C25H18ClFN4O — CID 136722982

IUPAC(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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
SMILESCc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1F)n1ncnc1N2
InChIInChI=1S/C25H18ClFN4O/c1-14-6-2-3-7-16(14)24-21-22(18-12-15(26)10-11-20(18)32-24)30-25-28-13-29-31(25)23(21)17-8-4-5-9-19(17)27/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m0/s1
InChIKeyWNISQGAYTJXXDB-BJKOFHAPSA-N
MW444.90 g/mol
LogP5.94
Rot. Bonds2

About (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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

(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 (PubChem CID 136722982) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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.

Molecular Properties

Compound Name(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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
PubChem CID136722982
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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
SMILESCc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1F)n1ncnc1N2
InChIInChI=1S/C25H18ClFN4O/c1-14-6-2-3-7-16(14)24-21-22(18-12-15(26)10-11-20(18)32-24)30-25-28-13-29-31(25)23(21)17-8-4-5-9-19(17)27/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m0/s1
InChIKeyWNISQGAYTJXXDB-BJKOFHAPSA-N
XLogP5.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 with MolForge

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Related Compounds

4-chloro-11-(2-fluorophenyl)-9-(4-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 3851297
4-chloro-9-(2-fluorophenyl)-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 3794724
(9S,11R)-4-chloro-9,11-bis(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 136748715
(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,11R)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742640
(9R,11S)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742642
4-chloro-9-(2,4-dichlorophenyl)-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 3121641
(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136904942
(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-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 136909051
(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,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748708
4-chloro-11-(2-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 5131490

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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?
The IUPAC name of (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 136722982) is (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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.
What is the SMILES notation for (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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?
The canonical SMILES for (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 is Cc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1F)n1ncnc1N2.
What is the InChIKey of (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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?
The InChIKey is WNISQGAYTJXXDB-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c1-14-6-2-3-7-16(14)24-21-22(18-12-15(26)10-11-20(18)32-24)30-25-28-13-29-31(25)23(21)17-8-4-5-9-19(17)27/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m0/s1.
What are the key properties of (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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?
(9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 has a molecular weight of 444.90 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-4-chloro-11-(2-fluorophenyl)-9-(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 is sourced from PubChem (CID 136722982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).