1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one

C19H27NO3 — CID 97353454

IUPAC1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCOC2CCOCC2)c2ccccc21
InChIInChI=1S/C19H27NO3/c1-15-5-4-11-20(18-7-3-2-6-17(15)18)19(21)10-14-23-16-8-12-22-13-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-/m0/s1
InChIKeyHPEKEGBHJVORDH-HNNXBMFYSA-N
MW317.43 g/mol
LogP3.50
Rot. Bonds4

About 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one

1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one (PubChem CID 97353454) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
PubChem CID97353454
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCOC2CCOCC2)c2ccccc21
InChIInChI=1S/C19H27NO3/c1-15-5-4-11-20(18-7-3-2-6-17(15)18)19(21)10-14-23-16-8-12-22-13-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-/m0/s1
InChIKeyHPEKEGBHJVORDH-HNNXBMFYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one with MolForge

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Related Compounds

1-[(5R)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97353453
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
5-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-5-oxo-N-propylpentanamide
CID 97305910
1-[2-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 75456510
2-anilino-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119733412
(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-(oxolan-3-yl)methanone
CID 75921285
1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97222469
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
2-(ethylamino)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 113266315
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one?
The IUPAC name of 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one (CID 97353454) is 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one.
What is the SMILES notation for 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one?
The canonical SMILES for 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one is C[C@H]1CCCN(C(=O)CCOC2CCOCC2)c2ccccc21.
What is the InChIKey of 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one?
The InChIKey is HPEKEGBHJVORDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15-5-4-11-20(18-7-3-2-6-17(15)18)19(21)10-14-23-16-8-12-22-13-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one?
1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one is sourced from PubChem (CID 97353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).