(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C16H21FN2O — CID 79810538

IUPAC(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3C)c(F)c1
InChIInChI=1S/C16H21FN2O/c1-11-3-6-14(15(17)9-11)16(20)19-8-7-12-4-5-13(10-19)18(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3
InChIKeyGPVZEVYEZNRXPO-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.44
Rot. Bonds1

About (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 79810538) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID79810538
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3C)c(F)c1
InChIInChI=1S/C16H21FN2O/c1-11-3-6-14(15(17)9-11)16(20)19-8-7-12-4-5-13(10-19)18(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3
InChIKeyGPVZEVYEZNRXPO-UHFFFAOYSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-4-methylphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 79783331
1-(2-fluoro-4-methylbenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91795304
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79174847
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
(2-hydroxy-4-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79117583
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170933
(2-fluoro-4-methylphenyl)-[3-methyl-4-(propylamino)piperidin-1-yl]methanone
CID 114498661
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 79810538) is (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1ccc(C(=O)N2CCC3CCC(C2)N3C)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is GPVZEVYEZNRXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-11-3-6-14(15(17)9-11)16(20)19-8-7-12-4-5-13(10-19)18(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3.
What are the key properties of (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 276.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 79810538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).