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

C14H17BrCl2N2O — CID 119638411

IUPAC(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)ccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrClN2O.ClH/c15-9-1-4-13(16)12(7-9)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
InChIKeyCZSFPCQCOOBNSE-UHFFFAOYSA-N
MW380.11 g/mol
LogP3.49
Rot. Bonds1

About (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638411) has the molecular formula C14H17BrCl2N2O and a molecular weight of 380.11 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638411
Molecular FormulaC14H17BrCl2N2O
Molecular Weight380.11 g/mol
Exact Mass377.99
IUPAC Name(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)ccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrClN2O.ClH/c15-9-1-4-13(16)12(7-9)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
InChIKeyCZSFPCQCOOBNSE-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638411) is (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1cc(Br)ccc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is CZSFPCQCOOBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O.ClH/c15-9-1-4-13(16)12(7-9)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 (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 380.11 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).