4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one

C20H23ClN2O2 — CID 10689791

IUPAC4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
SMILESNCCCC(=O)N1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C20H23ClN2O2/c21-18-11-15-8-10-23(20(25)7-4-9-22)13-17(16(15)12-19(18)24)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,24H,4,7-10,13,22H2
InChIKeyQCFYGJJTWBCGJI-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.30
Rot. Bonds4

About 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one

4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one (PubChem CID 10689791) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
PubChem CID10689791
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
SMILESNCCCC(=O)N1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C20H23ClN2O2/c21-18-11-15-8-10-23(20(25)7-4-9-22)13-17(16(15)12-19(18)24)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,24H,4,7-10,13,22H2
InChIKeyQCFYGJJTWBCGJI-UHFFFAOYSA-N
XLogP3.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The IUPAC name of 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one (CID 10689791) is 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one is NCCCC(=O)N1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.
What is the InChIKey of 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The InChIKey is QCFYGJJTWBCGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c21-18-11-15-8-10-23(20(25)7-4-9-22)13-17(16(15)12-19(18)24)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,24H,4,7-10,13,22H2.
What are the key properties of 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one has a molecular weight of 358.87 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one is sourced from PubChem (CID 10689791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).