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

C14H17Cl2FN2O — CID 119638995

IUPAC(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClFN2O.ClH/c15-13-7-9(16)1-4-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H
InChIKeyNXJFOOADNBYPPU-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.87
Rot. Bonds1

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

(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638995) has the molecular formula C14H17Cl2FN2O and a molecular weight of 319.21 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638995
Molecular FormulaC14H17Cl2FN2O
Molecular Weight319.21 g/mol
Exact Mass318.07
IUPAC Name(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClFN2O.ClH/c15-13-7-9(16)1-4-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H
InChIKeyNXJFOOADNBYPPU-UHFFFAOYSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2-chloro-4-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

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
(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
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638995) is (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1ccc(F)cc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is NXJFOOADNBYPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O.ClH/c15-13-7-9(16)1-4-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H.
What are the key properties of (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 319.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).