methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate

C18H16FNO4 — CID 58997959

IUPACmethyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1
InChIInChI=1S/C18H16FNO4/c1-24-17(22)18(23)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20-16(18)21/h2-8,10,14,23H,9H2,1H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyGAGWDSCWOOSFSZ-KDOFPFPSSA-N
MW329.33 g/mol
LogP2.01
Rot. Bonds2

About methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate

methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate (PubChem CID 58997959) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate
PubChem CID58997959
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Namemethyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1
InChIInChI=1S/C18H16FNO4/c1-24-17(22)18(23)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20-16(18)21/h2-8,10,14,23H,9H2,1H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyGAGWDSCWOOSFSZ-KDOFPFPSSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate (CID 58997959) is methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate is COC(=O)[C@@]1(O)C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The InChIKey is GAGWDSCWOOSFSZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-24-17(22)18(23)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20-16(18)21/h2-8,10,14,23H,9H2,1H3,(H,20,21)/t14-,18+/m1/s1.
What are the key properties of methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-8-fluoro-3-hydroxy-2-oxo-4-phenyl-4,5-dihydro-1H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 58997959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).