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

C22H23ClFNO3 — CID 54584271

IUPAC2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C22H23ClFNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyMQUWWAROCCFFLW-RTBURBONSA-N
MW403.88 g/mol
LogP4.67
Rot. Bonds5

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

2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid (PubChem CID 54584271) has the molecular formula C22H23ClFNO3 and a molecular weight of 403.88 g/mol. Its IUPAC name is 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
PubChem CID54584271
Molecular FormulaC22H23ClFNO3
Molecular Weight403.88 g/mol
Exact Mass403.14
IUPAC Name2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C22H23ClFNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyMQUWWAROCCFFLW-RTBURBONSA-N
XLogP4.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid (CID 54584271) is 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-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](c2ccccc2Cl)c2cc(F)ccc21.
What is the InChIKey of 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
The InChIKey is MQUWWAROCCFFLW-RTBURBONSA-N. The full InChI is InChI=1S/C22H23ClFNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid?
2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid has a molecular weight of 403.88 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid is sourced from PubChem (CID 54584271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).