tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone

C34H48NO7P — CID 143079246

About tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone

tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone (PubChem CID 143079246) has the molecular formula C34H48NO7P and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone
• PubChem CID: 143079246
• Molecular Formula: C34H48NO7P
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.32
• IUPAC Name: tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone
• SMILES: CCOP(=O)(CC1(C(C)=O)CCCC1)OCc1ccccc1.C[C@H]1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C17H23NO3.C17H25O4P/c1-12-9-10-13-7-5-6-8-14(13)18(16(12)20)11-15(19)21-17(2,3)4;1-3-20-22(19,21-13-16-9-5-4-6-10-16)14-17(15(2)18)11-7-8-12-17/h5-8,12H,9-11H2,1-4H3;4-6,9-10H,3,7-8,11-14H2,1-2H3/t12-;/m0./s1
• InChIKey: WZOGNYYRKKTMSP-YDALLXLXSA-N
• XLogP: 7.53
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone?

The IUPAC name of tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone (CID 143079246) is tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone.

What is the SMILES notation for tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone?

The canonical SMILES for tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone is CCOP(=O)(CC1(C(C)=O)CCCC1)OCc1ccccc1.C[C@H]1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone?

The InChIKey is WZOGNYYRKKTMSP-YDALLXLXSA-N. The full InChI is InChI=1S/C17H23NO3.C17H25O4P/c1-12-9-10-13-7-5-6-8-14(13)18(16(12)20)11-15(19)21-17(2,3)4;1-3-20-22(19,21-13-16-9-5-4-6-10-16)14-17(15(2)18)11-7-8-12-17/h5-8,12H,9-11H2,1-4H3;4-6,9-10H,3,7-8,11-14H2,1-2H3/t12-;/m0./s1.

What are the key properties of tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone?

tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone has a molecular weight of 613.73 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone is sourced from PubChem (CID 143079246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).