8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H16ClNO2 — CID 104526441

IUPAC8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCC3)o1
InChIInChI=1S/C16H16ClNO2/c1-10-4-7-14(20-10)15(17)12-6-5-11-3-2-8-18-16(19)13(11)9-12/h4-7,9,15H,2-3,8H2,1H3,(H,18,19)
InChIKeyCYFFYINDTKFVBO-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.59
Rot. Bonds2

About 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526441) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526441
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCC3)o1
InChIInChI=1S/C16H16ClNO2/c1-10-4-7-14(20-10)15(17)12-6-5-11-3-2-8-18-16(19)13(11)9-12/h4-7,9,15H,2-3,8H2,1H3,(H,18,19)
InChIKeyCYFFYINDTKFVBO-UHFFFAOYSA-N
XLogP3.59
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526441) is 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is Cc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCC3)o1.
What is the InChIKey of 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is CYFFYINDTKFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-4-7-14(20-10)15(17)12-6-5-11-3-2-8-18-16(19)13(11)9-12/h4-7,9,15H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 289.76 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).