(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H18N2O — CID 57067545

IUPAC(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cccc(-c2ccc3c(c2)NC(=O)CC[C@@H]3N)c1
InChIInChI=1S/C17H18N2O/c1-11-3-2-4-12(9-11)13-5-6-14-15(18)7-8-17(20)19-16(14)10-13/h2-6,9-10,15H,7-8,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyYDCLAOFKUUOTGW-HNNXBMFYSA-N
MW266.34 g/mol
LogP3.39
Rot. Bonds1

About (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 57067545) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID57067545
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cccc(-c2ccc3c(c2)NC(=O)CC[C@@H]3N)c1
InChIInChI=1S/C17H18N2O/c1-11-3-2-4-12(9-11)13-5-6-14-15(18)7-8-17(20)19-16(14)10-13/h2-6,9-10,15H,7-8,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyYDCLAOFKUUOTGW-HNNXBMFYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 57067545) is (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cccc(-c2ccc3c(c2)NC(=O)CC[C@@H]3N)c1.
What is the InChIKey of (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is YDCLAOFKUUOTGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11-3-2-4-12(9-11)13-5-6-14-15(18)7-8-17(20)19-16(14)10-13/h2-6,9-10,15H,7-8,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 266.34 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 57067545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).