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

C23H16FN5O — CID 2013133

IUPAC(9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1
InChIInChI=1S/C23H16FN5O/c24-16-7-3-5-14(11-16)22-19-20(17-8-1-2-9-18(17)30-22)28-23-26-13-27-29(23)21(19)15-6-4-10-25-12-15/h1-13,21-22H,(H,26,27,28)/t21-,22+/m0/s1
InChIKeyXBMPPHPSJCEIJU-FCHUYYIVSA-N
MW397.41 g/mol
LogP4.37
Rot. Bonds2

About (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-yl-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 2013133) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID2013133
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name(9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1
InChIInChI=1S/C23H16FN5O/c24-16-7-3-5-14(11-16)22-19-20(17-8-1-2-9-18(17)30-22)28-23-26-13-27-29(23)21(19)15-6-4-10-25-12-15/h1-13,21-22H,(H,26,27,28)/t21-,22+/m0/s1
InChIKeyXBMPPHPSJCEIJU-FCHUYYIVSA-N
XLogP4.37
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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,11R)-9-(4-fluorophenyl)-11-pyridin-3-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 2020019
(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-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 136800968
(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-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 136900672
9-(3-fluorophenyl)-11-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 135773629
(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
(9S,11S)-4-chloro-9-(3-chlorophenyl)-11-pyridin-3-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 2026074
11-pyridin-3-yl-9-(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 3458217
(9S,11S)-9-(3-bromophenyl)-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 136865833
(9R,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-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 136800972
(9S,11R)-9,11-bis(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 135749712
(9R,11S)-9,11-bis(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 135749713
9-(3-chlorophenyl)-4-methyl-11-pyridin-3-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 3778846

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-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 2013133) is (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1.
What is the InChIKey of (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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 XBMPPHPSJCEIJU-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-16-7-3-5-14(11-16)22-19-20(17-8-1-2-9-18(17)30-22)28-23-26-13-27-29(23)21(19)15-6-4-10-25-12-15/h1-13,21-22H,(H,26,27,28)/t21-,22+/m0/s1.
What are the key properties of (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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-(3-fluorophenyl)-11-pyridin-3-yl-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 397.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-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 2013133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).