1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one

C29H30FNO2 — CID 90674069

IUPAC1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one
SMILESCC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30FNO2/c1-20-27-18-22-11-14-25(32)19-26(22)29(20,23-6-3-2-4-7-23)15-17-31(27)16-5-8-28(33)21-9-12-24(30)13-10-21/h2-4,6-7,9-14,19-20,27,32H,5,8,15-18H2,1H3
InChIKeyPOVNCACYOGBXRS-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.75
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one

1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one (PubChem CID 90674069) has the molecular formula C29H30FNO2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one
PubChem CID90674069
Molecular FormulaC29H30FNO2
Molecular Weight443.56 g/mol
Exact Mass443.23
IUPAC Name1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one
SMILESCC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30FNO2/c1-20-27-18-22-11-14-25(32)19-26(22)29(20,23-6-3-2-4-7-23)15-17-31(27)16-5-8-28(33)21-9-12-24(30)13-10-21/h2-4,6-7,9-14,19-20,27,32H,5,8,15-18H2,1H3
InChIKeyPOVNCACYOGBXRS-UHFFFAOYSA-N
XLogP5.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one (CID 90674069) is 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one is CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one?
The InChIKey is POVNCACYOGBXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO2/c1-20-27-18-22-11-14-25(32)19-26(22)29(20,23-6-3-2-4-7-23)15-17-31(27)16-5-8-28(33)21-9-12-24(30)13-10-21/h2-4,6-7,9-14,19-20,27,32H,5,8,15-18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one?
1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one has a molecular weight of 443.56 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one is sourced from PubChem (CID 90674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).