7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C13H17FN2O — CID 53414690

IUPAC7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESFc1ccc(CN2CC3COCC(C2)N3)cc1
InChIInChI=1S/C13H17FN2O/c14-11-3-1-10(2-4-11)5-16-6-12-8-17-9-13(7-16)15-12/h1-4,12-13,15H,5-9H2
InChIKeyQIHACWKSBIJGCC-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.00
Rot. Bonds2

About 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane

7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 53414690) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID53414690
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESFc1ccc(CN2CC3COCC(C2)N3)cc1
InChIInChI=1S/C13H17FN2O/c14-11-3-1-10(2-4-11)5-16-6-12-8-17-9-13(7-16)15-12/h1-4,12-13,15H,5-9H2
InChIKeyQIHACWKSBIJGCC-UHFFFAOYSA-N
XLogP1.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154370154
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
7-benzyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 105491534
1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
CID 87480565
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 53414690) is 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane is Fc1ccc(CN2CC3COCC(C2)N3)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is QIHACWKSBIJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-11-3-1-10(2-4-11)5-16-6-12-8-17-9-13(7-16)15-12/h1-4,12-13,15H,5-9H2.
What are the key properties of 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 236.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 53414690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).