3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride

C23H23ClFN3O2 — CID 119636036

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC2CCC(C1)N2
InChIInChI=1S/C23H22FN3O2.ClH/c24-20-8-4-3-7-19(20)21-13-25-22(29-21)17-5-1-2-6-18(17)23(28)27-12-11-15-9-10-16(14-27)26-15;/h1-8,13,15-16,26H,9-12,14H2;1H
InChIKeyKWVCFIVXHFIHOJ-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.54
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride (PubChem CID 119636036) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride
PubChem CID119636036
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC2CCC(C1)N2
InChIInChI=1S/C23H22FN3O2.ClH/c24-20-8-4-3-7-19(20)21-13-25-22(29-21)17-5-1-2-6-18(17)23(28)27-12-11-15-9-10-16(14-27)26-15;/h1-8,13,15-16,26H,9-12,14H2;1H
InChIKeyKWVCFIVXHFIHOJ-UHFFFAOYSA-N
XLogP4.54
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride with MolForge

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Related Compounds

ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate
CID 36768257
ethyl 4-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperazine-1-carboxylate
CID 36759625
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-4-carboxylic acid
CID 119166332
N-benzyl-2-[4-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperazin-1-yl]acetamide
CID 36810353
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl(quinoxalin-2-yl)methanone;dihydrochloride
CID 119635006
1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidine-3-carboxamide
CID 71901280
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(3-ethylpiperidin-1-yl)-[2-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
CID 55654983
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N'-(2-hydroxybenzoyl)benzohydrazide
CID 36762830

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride (CID 119636036) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride is Cl.O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride?
The InChIKey is KWVCFIVXHFIHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2.ClH/c24-20-8-4-3-7-19(20)21-13-25-22(29-21)17-5-1-2-6-18(17)23(28)27-12-11-15-9-10-16(14-27)26-15;/h1-8,13,15-16,26H,9-12,14H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride has a molecular weight of 427.91 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119636036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).