7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

C14H18FN3O2 — CID 154370154

IUPAC7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2
InChIInChI=1S/C14H18FN3O2/c15-11-3-1-10(2-4-11)5-17-6-12-8-18(14(19)20)9-13(7-17)16-12/h1-4,12-13,16H,5-9H2,(H,19,20)
InChIKeyIMARPSHXZIKABT-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.96
Rot. Bonds2

About 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 154370154) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID154370154
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2
InChIInChI=1S/C14H18FN3O2/c15-11-3-1-10(2-4-11)5-17-6-12-8-18(14(19)20)9-13(7-17)16-12/h1-4,12-13,16H,5-9H2,(H,19,20)
InChIKeyIMARPSHXZIKABT-UHFFFAOYSA-N
XLogP0.96
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 141162682
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 53414690
1-[(4-fluorophenyl)methyl]azetidine-3-thiol;sulfuric acid
CID 87480565
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 154370154) is 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is IMARPSHXZIKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-11-3-1-10(2-4-11)5-17-6-12-8-18(14(19)20)9-13(7-17)16-12/h1-4,12-13,16H,5-9H2,(H,19,20).
What are the key properties of 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 154370154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).