7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone

C15H19NO3 — CID 116575997

IUPAC7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC2N3)cc1OC
InChIInChI=1S/C15H19NO3/c1-18-13-6-3-9(7-14(13)19-2)15(17)11-8-10-4-5-12(11)16-10/h3,6-7,10-12,16H,4-5,8H2,1-2H3
InChIKeyPQPBVSBVPZVNJS-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds4

About 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone

7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone (PubChem CID 116575997) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
PubChem CID116575997
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC2N3)cc1OC
InChIInChI=1S/C15H19NO3/c1-18-13-6-3-9(7-14(13)19-2)15(17)11-8-10-4-5-12(11)16-10/h3,6-7,10-12,16H,4-5,8H2,1-2H3
InChIKeyPQPBVSBVPZVNJS-UHFFFAOYSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-azabicyclo[2.2.1]heptan-2-yl-(4-ethylphenyl)methanone
CID 116576133
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 116588327
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
(3,4-dimethoxyphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592106
(3,4-dimethoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572555
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
7-azabicyclo[2.2.1]heptan-2-yl-(2-ethoxyphenyl)methanone
CID 116575878
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
N-[(1R)-1-(2-methoxyphenyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81388024
methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 12068849
2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
CID 105094308
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone (CID 116575997) is 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2CC3CCC2N3)cc1OC.
What is the InChIKey of 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone?
The InChIKey is PQPBVSBVPZVNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-13-6-3-9(7-14(13)19-2)15(17)11-8-10-4-5-12(11)16-10/h3,6-7,10-12,16H,4-5,8H2,1-2H3.
What are the key properties of 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone?
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone has a molecular weight of 261.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 116575997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).