5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride

C25H29Cl2FN4O2 — CID 173163781

IUPAC5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride
SMILESCc1cc(C=CC(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl.Cl
InChIInChI=1S/C25H28ClFN4O2.ClH/c1-16-9-18(22(25(28)33)10-23(16)26)5-8-24(32)31-20-12-29(2)13-21(31)15-30(14-20)11-17-3-6-19(27)7-4-17;/h3-10,20-21H,11-15H2,1-2H3,(H2,28,33);1H
InChIKeyJSTVFVNYQYHUKU-UHFFFAOYSA-N
MW507.44 g/mol
LogP3.35
Rot. Bonds5

About 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride

5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride (PubChem CID 173163781) has the molecular formula C25H29Cl2FN4O2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride
PubChem CID173163781
Molecular FormulaC25H29Cl2FN4O2
Molecular Weight507.44 g/mol
Exact Mass506.17
IUPAC Name5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride
SMILESCc1cc(C=CC(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl.Cl
InChIInChI=1S/C25H28ClFN4O2.ClH/c1-16-9-18(22(25(28)33)10-23(16)26)5-8-24(32)31-20-12-29(2)13-21(31)15-30(14-20)11-17-3-6-19(27)7-4-17;/h3-10,20-21H,11-15H2,1-2H3,(H2,28,33);1H
InChIKeyJSTVFVNYQYHUKU-UHFFFAOYSA-N
XLogP3.35
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride (CID 173163781) is 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride is Cc1cc(C=CC(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(C(N)=O)cc1Cl.Cl.
What is the InChIKey of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride?
The InChIKey is JSTVFVNYQYHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2.ClH/c1-16-9-18(22(25(28)33)10-23(16)26)5-8-24(32)31-20-12-29(2)13-21(31)15-30(14-20)11-17-3-6-19(27)7-4-17;/h3-10,20-21H,11-15H2,1-2H3,(H2,28,33);1H.
What are the key properties of 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride?
5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride has a molecular weight of 507.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 173163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).