N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C23H23N3O5 — CID 7023936

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 7023936) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
• PubChem CID: 7023936
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
• SMILES: O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C23H23N3O5/c27-21(25-13-17-15-30-19-7-3-4-8-20(19)31-17)9-11-24-22(28)14-26-12-10-16-5-1-2-6-18(16)23(26)29/h1-8,10,12,17H,9,11,13-15H2,(H,24,28)(H,25,27)/t17-/m0/s1
• InChIKey: FMKBGCYHGJNMIJ-KRWDZBQOSA-N
• XLogP: 1.46
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 7023936) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The InChIKey is FMKBGCYHGJNMIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-21(25-13-17-15-30-19-7-3-4-8-20(19)31-17)9-11-24-22(28)14-26-12-10-16-5-1-2-6-18(16)23(26)29/h1-8,10,12,17H,9,11,13-15H2,(H,24,28)(H,25,27)/t17-/m0/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 421.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 7023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).