(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C14H16BrFN2O — CID 81483550

IUPAC(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cc(F)ccc1Br)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrFN2O/c15-13-4-1-9(16)7-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2
InChIKeyTVPLEYZHLMHHGZ-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.55
Rot. Bonds1

About (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 81483550) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID81483550
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1cc(F)ccc1Br)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrFN2O/c15-13-4-1-9(16)7-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2
InChIKeyTVPLEYZHLMHHGZ-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
(2-bromo-5-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62070029
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
(2-bromo-5-fluorophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801371
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 81483550) is (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1cc(F)ccc1Br)N1CCC2CCC(C1)N2.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is TVPLEYZHLMHHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c15-13-4-1-9(16)7-12(13)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2.
What are the key properties of (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 327.20 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 81483550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).