N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

C27H31N5O7 — CID 91440422

About N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (PubChem CID 91440422) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
• PubChem CID: 91440422
• Molecular Formula: C27H31N5O7
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
• SMILES: O=C(CN1CC(CN2CCOCC2)=CCC(NC(=O)c2nccc3ccccc23)C1=O)NC1CC(=O)OC1O
• InChI: InChI=1S/C27H31N5O7/c33-22(29-21-13-23(34)39-27(21)37)16-32-15-17(14-31-9-11-38-12-10-31)5-6-20(26(32)36)30-25(35)24-19-4-2-1-3-18(19)7-8-28-24/h1-5,7-8,20-21,27,37H,6,9-16H2,(H,29,33)(H,30,35)
• InChIKey: HFBRJOVTISDNOR-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (CID 91440422) is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is O=C(CN1CC(CN2CCOCC2)=CCC(NC(=O)c2nccc3ccccc23)C1=O)NC1CC(=O)OC1O.

What is the InChIKey of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The InChIKey is HFBRJOVTISDNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7/c33-22(29-21-13-23(34)39-27(21)37)16-32-15-17(14-31-9-11-38-12-10-31)5-6-20(26(32)36)30-25(35)24-19-4-2-1-3-18(19)7-8-28-24/h1-5,7-8,20-21,27,37H,6,9-16H2,(H,29,33)(H,30,35).

What are the key properties of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide has a molecular weight of 537.57 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 91440422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).