butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate

C15H16ClF2NO3 — CID 164517696

IUPACbutyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(F)(F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClF2NO3/c1-2-3-8-22-14(21)19-7-6-15(17,18)13(20)11-9-10(16)4-5-12(11)19/h4-5,9H,2-3,6-8H2,1H3
InChIKeyTYXBSQOMNWBRNQ-UHFFFAOYSA-N
MW331.75 g/mol
LogP4.30
Rot. Bonds3

About butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate

butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate (PubChem CID 164517696) has the molecular formula C15H16ClF2NO3 and a molecular weight of 331.75 g/mol. Its IUPAC name is butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate
PubChem CID164517696
Molecular FormulaC15H16ClF2NO3
Molecular Weight331.75 g/mol
Exact Mass331.08
IUPAC Namebutyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(F)(F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClF2NO3/c1-2-3-8-22-14(21)19-7-6-15(17,18)13(20)11-9-10(16)4-5-12(11)19/h4-5,9H,2-3,6-8H2,1H3
InChIKeyTYXBSQOMNWBRNQ-UHFFFAOYSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate?
The IUPAC name of butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate (CID 164517696) is butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate?
The canonical SMILES for butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate is CCCCOC(=O)N1CCC(F)(F)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate?
The InChIKey is TYXBSQOMNWBRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO3/c1-2-3-8-22-14(21)19-7-6-15(17,18)13(20)11-9-10(16)4-5-12(11)19/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate?
butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate has a molecular weight of 331.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 164517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).