5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide

C24H25ClFN3O2 — CID 69366858

IUPAC5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide
SMILESCc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl
InChIInChI=1S/C24H25ClFN3O2/c1-15-10-17(21(24(27)31)11-22(15)25)4-9-23(30)29-19-7-8-20(29)14-28(13-19)12-16-2-5-18(26)6-3-16/h2-6,9-11,19-20H,7-8,12-14H2,1H3,(H2,27,31)
InChIKeyOMNHGFVYMOLLBU-UHFFFAOYSA-N
MW441.93 g/mol
LogP3.78
Rot. Bonds5

About 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide

5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide (PubChem CID 69366858) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide
PubChem CID69366858
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide
SMILESCc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl
InChIInChI=1S/C24H25ClFN3O2/c1-15-10-17(21(24(27)31)11-22(15)25)4-9-23(30)29-19-7-8-20(29)14-28(13-19)12-16-2-5-18(26)6-3-16/h2-6,9-11,19-20H,7-8,12-14H2,1H3,(H2,27,31)
InChIKeyOMNHGFVYMOLLBU-UHFFFAOYSA-N
XLogP3.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide?
The IUPAC name of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide (CID 69366858) is 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide.
What is the SMILES notation for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide?
The canonical SMILES for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide is Cc1cc(C=CC(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl.
What is the InChIKey of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide?
The InChIKey is OMNHGFVYMOLLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-15-10-17(21(24(27)31)11-22(15)25)4-9-23(30)29-19-7-8-20(29)14-28(13-19)12-16-2-5-18(26)6-3-16/h2-6,9-11,19-20H,7-8,12-14H2,1H3,(H2,27,31).
What are the key properties of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide?
5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide has a molecular weight of 441.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylbenzamide is sourced from PubChem (CID 69366858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).