N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C28H29N5O4 — CID 134227482

About N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134227482) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 134227482
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4ncon4)ccc23)C1=O
• InChI: InChI=1S/C28H29N5O4/c1-17(29-2)27(34)31-23-12-9-18-6-4-5-7-24(18)33(28(23)35)15-22-21-11-8-20(26-30-16-37-32-26)14-19(21)10-13-25(22)36-3/h4-8,10-11,13-14,16-17,23,29H,9,12,15H2,1-3H3,(H,31,34)/t17?,23-/m0/s1
• InChIKey: DSVXWYOPVCLCIM-VXLWULRPSA-N
• XLogP: 3.47
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134227482) is N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4ncon4)ccc23)C1=O.

What is the InChIKey of N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is DSVXWYOPVCLCIM-VXLWULRPSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17(29-2)27(34)31-23-12-9-18-6-4-5-7-24(18)33(28(23)35)15-22-21-11-8-20(26-30-16-37-32-26)14-19(21)10-13-25(22)36-3/h4-8,10-11,13-14,16-17,23,29H,9,12,15H2,1-3H3,(H,31,34)/t17?,23-/m0/s1.

What are the key properties of N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 499.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134227482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).