[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C20H21Cl2FN2O — CID 119638856

IUPAC[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(Cl)cc2)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H20ClFN2O.ClH/c21-15-4-1-13(2-5-15)14-3-8-18(19(22)11-14)20(25)24-10-9-16-6-7-17(12-24)23-16;/h1-5,8,11,16-17,23H,6-7,9-10,12H2;1H
InChIKeyBKOUQMAQHYMTDC-UHFFFAOYSA-N
MW395.31 g/mol
LogP4.53
Rot. Bonds2

About [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638856) has the molecular formula C20H21Cl2FN2O and a molecular weight of 395.31 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638856
Molecular FormulaC20H21Cl2FN2O
Molecular Weight395.31 g/mol
Exact Mass394.10
IUPAC Name[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(Cl)cc2)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H20ClFN2O.ClH/c21-15-4-1-13(2-5-15)14-3-8-18(19(22)11-14)20(25)24-10-9-16-6-7-17(12-24)23-16;/h1-5,8,11,16-17,23H,6-7,9-10,12H2;1H
InChIKeyBKOUQMAQHYMTDC-UHFFFAOYSA-N
XLogP4.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119486781
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119635399
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638856) is [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1ccc(-c2ccc(Cl)cc2)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is BKOUQMAQHYMTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O.ClH/c21-15-4-1-13(2-5-15)14-3-8-18(19(22)11-14)20(25)24-10-9-16-6-7-17(12-24)23-16;/h1-5,8,11,16-17,23H,6-7,9-10,12H2;1H.
What are the key properties of [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 395.31 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).