[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone

C15H19FN2O — CID 99596896

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)ccc1F
InChIInChI=1S/C15H19FN2O/c1-10-8-11(2-5-14(10)16)15(19)18-7-6-12-3-4-13(9-18)17-12/h2,5,8,12-13,17H,3-4,6-7,9H2,1H3/t12-,13+/m1/s1
InChIKeyBJSMCHVUGUIEIC-OLZOCXBDSA-N
MW262.33 g/mol
LogP2.10
Rot. Bonds1

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 99596896) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID99596896
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)ccc1F
InChIInChI=1S/C15H19FN2O/c1-10-8-11(2-5-14(10)16)15(19)18-7-6-12-3-4-13(9-18)17-12/h2,5,8,12-13,17H,3-4,6-7,9H2,1H3/t12-,13+/m1/s1
InChIKeyBJSMCHVUGUIEIC-OLZOCXBDSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone with MolForge

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Related Compounds

[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80677888
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 119637053
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119636598
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone (CID 99596896) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)ccc1F.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is BJSMCHVUGUIEIC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-10-8-11(2-5-14(10)16)15(19)18-7-6-12-3-4-13(9-18)17-12/h2,5,8,12-13,17H,3-4,6-7,9H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 262.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 99596896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).