4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine

C114H122F4N4 — CID 160769059

IUPAC4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine
SMILESCC(C)/C=C/c1c(C(C)(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2.CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)Cc1ccccc1-2.CC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)CCc1ccccc1-2.Cc1cc(-c2c(/C=C/C(C)C)c(C(C)C)nc3c2CCCc2ccccc2-3)ccc1F
InChIInChI=1S/C30H32FN.2C29H32FN.C26H26FN/c1-19(2)9-16-25-26(21-12-14-23(31)15-13-21)27-29(32-28(25)22-10-11-22)24-8-6-5-7-20(24)17-18-30(27,3)4;1-19(2)13-18-25-26(21-14-16-22(30)17-15-21)24-12-8-10-20-9-6-7-11-23(20)27(24)31-28(25)29(3,4)5;1-18(2)13-15-25-27(22-14-16-26(30)20(5)17-22)24-12-8-10-21-9-6-7-11-23(21)29(24)31-28(25)19(3)4;1-16(2)9-14-22-24(18-10-12-20(27)13-11-18)23-15-19-7-5-6-8-21(19)26(23)28-25(22)17(3)4/h5-9,12-16,19,22H,10-11,17-18H2,1-4H3;2*6-7,9,11,13-19H,8,10,12H2,1-5H3;5-14,16-17H,15H2,1-4H3/b16-9+;18-13+;15-13+;14-9+
InChIKeyRZBKYEPQNBUVTL-UMYQOXBASA-N
MW1624.25 g/mol
LogP31.73
Rot. Bonds15

About 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine

4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine (PubChem CID 160769059) has the molecular formula C114H122F4N4 and a molecular weight of 1624.25 g/mol. Its IUPAC name is 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine
PubChem CID160769059
Molecular FormulaC114H122F4N4
Molecular Weight1624.25 g/mol
Exact Mass1622.96
IUPAC Name4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine
SMILESCC(C)/C=C/c1c(C(C)(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2.CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)Cc1ccccc1-2.CC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)CCc1ccccc1-2.Cc1cc(-c2c(/C=C/C(C)C)c(C(C)C)nc3c2CCCc2ccccc2-3)ccc1F
InChIInChI=1S/C30H32FN.2C29H32FN.C26H26FN/c1-19(2)9-16-25-26(21-12-14-23(31)15-13-21)27-29(32-28(25)22-10-11-22)24-8-6-5-7-20(24)17-18-30(27,3)4;1-19(2)13-18-25-26(21-14-16-22(30)17-15-21)24-12-8-10-20-9-6-7-11-23(20)27(24)31-28(25)29(3,4)5;1-18(2)13-15-25-27(22-14-16-26(30)20(5)17-22)24-12-8-10-21-9-6-7-11-23(21)29(24)31-28(25)19(3)4;1-16(2)9-14-22-24(18-10-12-20(27)13-11-18)23-15-19-7-5-6-8-21(19)26(23)28-25(22)17(3)4/h5-9,12-16,19,22H,10-11,17-18H2,1-4H3;2*6-7,9,11,13-19H,8,10,12H2,1-5H3;5-14,16-17H,15H2,1-4H3/b16-9+;18-13+;15-13+;14-9+
InChIKeyRZBKYEPQNBUVTL-UMYQOXBASA-N
XLogP31.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.25
LogP ≤ 531.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine?
The IUPAC name of 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine (CID 160769059) is 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine.
What is the SMILES notation for 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine?
The canonical SMILES for 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine is CC(C)/C=C/c1c(C(C)(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2.CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)Cc1ccccc1-2.CC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)CCc1ccccc1-2.Cc1cc(-c2c(/C=C/C(C)C)c(C(C)C)nc3c2CCCc2ccccc2-3)ccc1F.
What is the InChIKey of 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine?
The InChIKey is RZBKYEPQNBUVTL-UMYQOXBASA-N. The full InChI is InChI=1S/C30H32FN.2C29H32FN.C26H26FN/c1-19(2)9-16-25-26(21-12-14-23(31)15-13-21)27-29(32-28(25)22-10-11-22)24-8-6-5-7-20(24)17-18-30(27,3)4;1-19(2)13-18-25-26(21-14-16-22(30)17-15-21)24-12-8-10-20-9-6-7-11-23(20)27(24)31-28(25)29(3,4)5;1-18(2)13-15-25-27(22-14-16-26(30)20(5)17-22)24-12-8-10-21-9-6-7-11-23(21)29(24)31-28(25)19(3)4;1-16(2)9-14-22-24(18-10-12-20(27)13-11-18)23-15-19-7-5-6-8-21(19)26(23)28-25(22)17(3)4/h5-9,12-16,19,22H,10-11,17-18H2,1-4H3;2*6-7,9,11,13-19H,8,10,12H2,1-5H3;5-14,16-17H,15H2,1-4H3/b16-9+;18-13+;15-13+;14-9+.
What are the key properties of 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine?
4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine has a molecular weight of 1624.25 g/mol, XLogP of 31.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(4-fluorophenyl)-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-cyclopropyl-6-(4-fluorophenyl)-8,8-dimethyl-5-[(E)-3-methylbut-1-enyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;6-(4-fluoro-3-methylphenyl)-5-[(E)-3-methylbut-1-enyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene;4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5H-indeno[1,2-b]pyridine is sourced from PubChem (CID 160769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).