[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C17H21Cl2FN2O — CID 119638871

IUPAC[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1c(F)cccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H20ClFN2O.ClH/c18-14-2-1-3-15(19)16(14)12-8-13(12)17(22)21-7-6-10-4-5-11(9-21)20-10;/h1-3,10-13,20H,4-9H2;1H
InChIKeyMFTPDDFGBOONOW-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.36
Rot. Bonds2

About [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638871) has the molecular formula C17H21Cl2FN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638871
Molecular FormulaC17H21Cl2FN2O
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC Name[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1c(F)cccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H20ClFN2O.ClH/c18-14-2-1-3-15(19)16(14)12-8-13(12)17(22)21-7-6-10-4-5-11(9-21)20-10;/h1-3,10-13,20H,4-9H2;1H
InChIKeyMFTPDDFGBOONOW-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638871) is [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(C1CC1c1c(F)cccc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is MFTPDDFGBOONOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O.ClH/c18-14-2-1-3-15(19)16(14)12-8-13(12)17(22)21-7-6-10-4-5-11(9-21)20-10;/h1-3,10-13,20H,4-9H2;1H.
What are the key properties of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 359.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).