2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid

C22H24ClNO3 — CID 54580309

IUPAC2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H24ClNO3/c1-14(2)10-19-17-9-8-16(23)11-18(17)20(15-6-4-3-5-7-15)12-24(22(19)27)13-21(25)26/h3-9,11,14,19-20H,10,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyCUKQKKMMMTUVHO-WOJBJXKFSA-N
MW385.89 g/mol
LogP4.53
Rot. Bonds5

About 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid

2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid (PubChem CID 54580309) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
PubChem CID54580309
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H24ClNO3/c1-14(2)10-19-17-9-8-16(23)11-18(17)20(15-6-4-3-5-7-15)12-24(22(19)27)13-21(25)26/h3-9,11,14,19-20H,10,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyCUKQKKMMMTUVHO-WOJBJXKFSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The IUPAC name of 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid (CID 54580309) is 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid is CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The InChIKey is CUKQKKMMMTUVHO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-14(2)10-19-17-9-8-16(23)11-18(17)20(15-6-4-3-5-7-15)12-24(22(19)27)13-21(25)26/h3-9,11,14,19-20H,10,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid has a molecular weight of 385.89 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-7-chloro-1-(2-methylpropyl)-2-oxo-5-phenyl-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid is sourced from PubChem (CID 54580309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).