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

C19H26Cl2N2O2 — CID 119638947

IUPAC[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(N1CCC2CCC(C1)N2)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C19H25ClN2O2.ClH/c20-15-3-1-2-14(12-15)19(7-10-24-11-8-19)18(23)22-9-6-16-4-5-17(13-22)21-16;/h1-3,12,16-17,21H,4-11,13H2;1H
InChIKeyWTVWBANLJCJAFY-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.16
Rot. Bonds2

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

[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638947) has the molecular formula C19H26Cl2N2O2 and a molecular weight of 385.34 g/mol. Its IUPAC name is [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638947
Molecular FormulaC19H26Cl2N2O2
Molecular Weight385.34 g/mol
Exact Mass384.14
IUPAC Name[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(N1CCC2CCC(C1)N2)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C19H25ClN2O2.ClH/c20-15-3-1-2-14(12-15)19(7-10-24-11-8-19)18(23)22-9-6-16-4-5-17(13-22)21-16;/h1-3,12,16-17,21H,4-11,13H2;1H
InChIKeyWTVWBANLJCJAFY-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[1-(3-chlorophenyl)cyclopentyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119638687
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-fluorophenyl)cyclohexyl]methanone
CID 119635799
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 119483410
3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700302
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
CID 119459119
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
[1-(3-chlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538567
[1-(3-chlorophenyl)cyclohexyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560944

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638947) is [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(N1CCC2CCC(C1)N2)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is WTVWBANLJCJAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2.ClH/c20-15-3-1-2-14(12-15)19(7-10-24-11-8-19)18(23)22-9-6-16-4-5-17(13-22)21-16;/h1-3,12,16-17,21H,4-11,13H2;1H.
What are the key properties of [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 385.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).