(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane

C16H19N3 — CID 45186313

IUPAC(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(-c2ncc[nH]2)c(CN2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C16H19N3/c1-2-4-15(16-17-7-8-18-16)13(3-1)11-19-10-12-5-6-14(19)9-12/h1-4,7-8,12,14H,5-6,9-11H2,(H,17,18)/t12-,14-/m0/s1
InChIKeyZIAJSWFQTAONPH-JSGCOSHPSA-N
MW253.35 g/mol
LogP3.06
Rot. Bonds3

About (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane

(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 45186313) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID45186313
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(-c2ncc[nH]2)c(CN2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C16H19N3/c1-2-4-15(16-17-7-8-18-16)13(3-1)11-19-10-12-5-6-14(19)9-12/h1-4,7-8,12,14H,5-6,9-11H2,(H,17,18)/t12-,14-/m0/s1
InChIKeyZIAJSWFQTAONPH-JSGCOSHPSA-N
XLogP3.06
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane (CID 45186313) is (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane is c1ccc(-c2ncc[nH]2)c(CN2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is ZIAJSWFQTAONPH-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-4-15(16-17-7-8-18-16)13(3-1)11-19-10-12-5-6-14(19)9-12/h1-4,7-8,12,14H,5-6,9-11H2,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane?
(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 253.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 45186313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).