1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone

C14H19FN2O2 — CID 82625047

IUPAC1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C)(N(C)O)c2cccc(F)c21
InChIInChI=1S/C14H19FN2O2/c1-10(18)17-9-5-8-14(2,16(3)19)11-6-4-7-12(15)13(11)17/h4,6-7,19H,5,8-9H2,1-3H3
InChIKeyBUNRMDPSLPYWBB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.51
Rot. Bonds1

About 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone

1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone (PubChem CID 82625047) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone
PubChem CID82625047
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C)(N(C)O)c2cccc(F)c21
InChIInChI=1S/C14H19FN2O2/c1-10(18)17-9-5-8-14(2,16(3)19)11-6-4-7-12(15)13(11)17/h4,6-7,19H,5,8-9H2,1-3H3
InChIKeyBUNRMDPSLPYWBB-UHFFFAOYSA-N
XLogP2.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone?
The IUPAC name of 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone (CID 82625047) is 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone is CC(=O)N1CCCC(C)(N(C)O)c2cccc(F)c21.
What is the InChIKey of 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone?
The InChIKey is BUNRMDPSLPYWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10(18)17-9-5-8-14(2,16(3)19)11-6-4-7-12(15)13(11)17/h4,6-7,19H,5,8-9H2,1-3H3.
What are the key properties of 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone?
1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone has a molecular weight of 266.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-fluoro-5-[hydroxy(methyl)amino]-5-methyl-3,4-dihydro-2H-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 82625047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).