(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

C22H14ClFN6O — CID 135874622

IUPAC(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
SMILESFc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1cc(Cl)ccc1O[C@H]2c1ccncc1
InChIInChI=1S/C22H14ClFN6O/c23-13-5-6-17-15(11-13)19-18(21(31-17)12-7-9-25-10-8-12)20(14-3-1-2-4-16(14)24)30-22(26-19)27-28-29-30/h1-11,20-21H,(H,26,27,29)/t20-,21-/m0/s1
InChIKeyYQSHKUFXZGSYCR-SFTDATJTSA-N
MW432.85 g/mol
LogP4.42
Rot. Bonds2

About (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (PubChem CID 135874622) has the molecular formula C22H14ClFN6O and a molecular weight of 432.85 g/mol. Its IUPAC name is (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.

Molecular Properties

Compound Name(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
PubChem CID135874622
Molecular FormulaC22H14ClFN6O
Molecular Weight432.85 g/mol
Exact Mass432.09
IUPAC Name(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
SMILESFc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1cc(Cl)ccc1O[C@H]2c1ccncc1
InChIInChI=1S/C22H14ClFN6O/c23-13-5-6-17-15(11-13)19-18(21(31-17)12-7-9-25-10-8-12)20(14-3-1-2-4-16(14)24)30-22(26-19)27-28-29-30/h1-11,20-21H,(H,26,27,29)/t20-,21-/m0/s1
InChIKeyYQSHKUFXZGSYCR-SFTDATJTSA-N
XLogP4.42
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene with MolForge

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Related Compounds

4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
CID 135773643
(9S,11R)-4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
CID 135874724
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
(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
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,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-(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,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
(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
(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
(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 (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The IUPAC name of (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (CID 135874622) is (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.
What is the SMILES notation for (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The canonical SMILES for (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is Fc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1cc(Cl)ccc1O[C@H]2c1ccncc1.
What is the InChIKey of (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The InChIKey is YQSHKUFXZGSYCR-SFTDATJTSA-N. The full InChI is InChI=1S/C22H14ClFN6O/c23-13-5-6-17-15(11-13)19-18(21(31-17)12-7-9-25-10-8-12)20(14-3-1-2-4-16(14)24)30-22(26-19)27-28-29-30/h1-11,20-21H,(H,26,27,29)/t20-,21-/m0/s1.
What are the key properties of (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene has a molecular weight of 432.85 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-4-chloro-11-(2-fluorophenyl)-9-pyridin-4-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is sourced from PubChem (CID 135874622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).