(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

C24H20FNO3 — CID 135036501

IUPAC(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCc1ccc(N2C(=O)Cc3ccccc3[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3/c1-15-6-12-19(13-7-15)26-21(27)14-17-4-2-3-5-20(17)22(24(28)29)23(26)16-8-10-18(25)11-9-16/h2-13,22-23H,14H2,1H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyIMCQXQWJQNNMFO-XZOQPEGZSA-N
MW389.43 g/mol
LogP4.63
Rot. Bonds3

About (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 135036501) has the molecular formula C24H20FNO3 and a molecular weight of 389.43 g/mol. Its IUPAC name is (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID135036501
Molecular FormulaC24H20FNO3
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCc1ccc(N2C(=O)Cc3ccccc3[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3/c1-15-6-12-19(13-7-15)26-21(27)14-17-4-2-3-5-20(17)22(24(28)29)23(26)16-8-10-18(25)11-9-16/h2-13,22-23H,14H2,1H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyIMCQXQWJQNNMFO-XZOQPEGZSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (CID 135036501) is (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is Cc1ccc(N2C(=O)Cc3ccccc3[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is IMCQXQWJQNNMFO-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H20FNO3/c1-15-6-12-19(13-7-15)26-21(27)14-17-4-2-3-5-20(17)22(24(28)29)23(26)16-8-10-18(25)11-9-16/h2-13,22-23H,14H2,1H3,(H,28,29)/t22-,23+/m0/s1.
What are the key properties of (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
(4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 135036501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).