2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid

C17H21FN4O2 — CID 164630662

IUPAC2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid
SMILESC[C@H]1CN(CCc2cn(CC(=O)O)nn2)CCc2ccc(F)cc21
InChIInChI=1S/C17H21FN4O2/c1-12-9-21(6-4-13-2-3-14(18)8-16(12)13)7-5-15-10-22(20-19-15)11-17(23)24/h2-3,8,10,12H,4-7,9,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyIGJCOXFVFJHVRI-LBPRGKRZSA-N
MW332.38 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid

2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid (PubChem CID 164630662) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid
PubChem CID164630662
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid
SMILESC[C@H]1CN(CCc2cn(CC(=O)O)nn2)CCc2ccc(F)cc21
InChIInChI=1S/C17H21FN4O2/c1-12-9-21(6-4-13-2-3-14(18)8-16(12)13)7-5-15-10-22(20-19-15)11-17(23)24/h2-3,8,10,12H,4-7,9,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyIGJCOXFVFJHVRI-LBPRGKRZSA-N
XLogP1.71
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid (CID 164630662) is 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid is C[C@H]1CN(CCc2cn(CC(=O)O)nn2)CCc2ccc(F)cc21.
What is the InChIKey of 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid?
The InChIKey is IGJCOXFVFJHVRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12-9-21(6-4-13-2-3-14(18)8-16(12)13)7-5-15-10-22(20-19-15)11-17(23)24/h2-3,8,10,12H,4-7,9,11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid?
2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid has a molecular weight of 332.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5R)-7-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 164630662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).