N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

C23H24N4O6 — CID 11453766

About N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (PubChem CID 11453766) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
• PubChem CID: 11453766
• Molecular Formula: C23H24N4O6
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
• SMILES: C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O
• InChI: InChI=1S/C23H24N4O6/c1-13(20(29)26-17-12-18(28)33-23(17)32)27-11-5-4-8-16(22(27)31)25-21(30)19-15-7-3-2-6-14(15)9-10-24-19/h2-7,9-10,13,16-17,23,32H,8,11-12H2,1H3,(H,25,30)(H,26,29)/t13-,16-,17-,23?/m0/s1
• InChIKey: QVUSWEKTUFTJFY-VEJYDZQDSA-N
• XLogP: 0.26
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (CID 11453766) is N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O.

What is the InChIKey of N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The InChIKey is QVUSWEKTUFTJFY-VEJYDZQDSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-13(20(29)26-17-12-18(28)33-23(17)32)27-11-5-4-8-16(22(27)31)25-21(30)19-15-7-3-2-6-14(15)9-10-24-19/h2-7,9-10,13,16-17,23,32H,8,11-12H2,1H3,(H,25,30)(H,26,29)/t13-,16-,17-,23?/m0/s1.

What are the key properties of N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-1-[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 11453766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).