2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one

C29H34FN3O — CID 3066510

IUPAC2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C29H34FN3O/c30-22-12-10-20(11-13-22)16-28-26-8-4-5-9-27(26)29(34)33(31-28)25-17-23-14-15-24(18-25)32(23)19-21-6-2-1-3-7-21/h4-5,8-13,21,23-25H,1-3,6-7,14-19H2
InChIKeyFNRXBFVKUCEWKJ-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.87
Rot. Bonds5

About 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one

2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one (PubChem CID 3066510) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
PubChem CID3066510
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC Name2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C29H34FN3O/c30-22-12-10-20(11-13-22)16-28-26-8-4-5-9-27(26)29(34)33(31-28)25-17-23-14-15-24(18-25)32(23)19-21-6-2-1-3-7-21/h4-5,8-13,21,23-25H,1-3,6-7,14-19H2
InChIKeyFNRXBFVKUCEWKJ-UHFFFAOYSA-N
XLogP5.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one (CID 3066510) is 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CC2CCC(C1)N2CC1CCCCC1.
What is the InChIKey of 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The InChIKey is FNRXBFVKUCEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c30-22-12-10-20(11-13-22)16-28-26-8-4-5-9-27(26)29(34)33(31-28)25-17-23-14-15-24(18-25)32(23)19-21-6-2-1-3-7-21/h4-5,8-13,21,23-25H,1-3,6-7,14-19H2.
What are the key properties of 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one has a molecular weight of 459.61 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 3066510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).