(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C37H30F5N7O2 — CID 99663866

IUPAC(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OC(F)F)cc1OC(F)F)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C37H30F5N7O2/c1-22-31-32(27-16-15-26(50-36(39)40)21-30(27)51-37(41)42)48-29-10-6-5-9-28(29)43-34(35(48)44-33(31)49(45-22)25-7-3-2-4-8-25)47-19-17-46(18-20-47)24-13-11-23(38)12-14-24/h2-16,21,32,36-37H,17-20H2,1H3/t32-/m0/s1
InChIKeyWTNCRTXSJJFWKE-YTTGMZPUSA-N
MW699.68 g/mol
LogP8.03
Rot. Bonds7

About (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 99663866) has the molecular formula C37H30F5N7O2 and a molecular weight of 699.68 g/mol. Its IUPAC name is (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

Compound Name(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
PubChem CID99663866
Molecular FormulaC37H30F5N7O2
Molecular Weight699.68 g/mol
Exact Mass699.24
IUPAC Name(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OC(F)F)cc1OC(F)F)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C37H30F5N7O2/c1-22-31-32(27-16-15-26(50-36(39)40)21-30(27)51-37(41)42)48-29-10-6-5-9-28(29)43-34(35(48)44-33(31)49(45-22)25-7-3-2-4-8-25)47-19-17-46(18-20-47)24-13-11-23(38)12-14-24/h2-16,21,32,36-37H,17-20H2,1H3/t32-/m0/s1
InChIKeyWTNCRTXSJJFWKE-YTTGMZPUSA-N
XLogP8.03
TPSA70.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The IUPAC name of (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 99663866) is (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.
What is the SMILES notation for (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The canonical SMILES for (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OC(F)F)cc1OC(F)F)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21.
What is the InChIKey of (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The InChIKey is WTNCRTXSJJFWKE-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H30F5N7O2/c1-22-31-32(27-16-15-26(50-36(39)40)21-30(27)51-37(41)42)48-29-10-6-5-9-28(29)43-34(35(48)44-33(31)49(45-22)25-7-3-2-4-8-25)47-19-17-46(18-20-47)24-13-11-23(38)12-14-24/h2-16,21,32,36-37H,17-20H2,1H3/t32-/m0/s1.
What are the key properties of (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
(17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 699.68 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[2,4-bis(difluoromethoxy)phenyl]-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 99663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).