3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H17FN2O — CID 103313096

IUPAC3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c18-14-8-5-12(6-9-14)11-19-16-10-7-13-3-1-2-4-15(13)20-17(16)21/h1-6,8-9,16,19H,7,10-11H2,(H,20,21)
InChIKeySHPQNHMPVRCLNK-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.87
Rot. Bonds3

About 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313096) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313096
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c18-14-8-5-12(6-9-14)11-19-16-10-7-13-3-1-2-4-15(13)20-17(16)21/h1-6,8-9,16,19H,7,10-11H2,(H,20,21)
InChIKeySHPQNHMPVRCLNK-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313133
3-(furan-3-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313550
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313451
3-[(6-methyl-2-pyridinyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313284
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313171
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427
3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313250
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106372206
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313096) is 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is SHPQNHMPVRCLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-14-8-5-12(6-9-14)11-19-16-10-7-13-3-1-2-4-15(13)20-17(16)21/h1-6,8-9,16,19H,7,10-11H2,(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 284.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).