N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide

C31H38ClFN6O5 — CID 91366451

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (PubChem CID 91366451) has the molecular formula C31H38ClFN6O5 and a molecular weight of 629.13 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
• PubChem CID: 91366451
• Molecular Formula: C31H38ClFN6O5
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN2CCOCC2C1)CONC(=O)N1C=Cc2ccccc2C1
• InChI: InChI=1S/C31H38ClFN6O5/c1-22(40)39(34-17-24-7-4-8-28(33)30(24)32)26(9-10-29(41)37-14-13-36-15-16-43-20-27(36)19-37)21-44-35-31(42)38-12-11-23-5-2-3-6-25(23)18-38/h2-8,11-12,26-27,34H,9-10,13-21H2,1H3,(H,35,42)/t26-,27?/m0/s1
• InChIKey: AHFTUNYBLMZIDJ-QBHOUYDASA-N
• XLogP: 3.15
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (CID 91366451) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN2CCOCC2C1)CONC(=O)N1C=Cc2ccccc2C1.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The InChIKey is AHFTUNYBLMZIDJ-QBHOUYDASA-N. The full InChI is InChI=1S/C31H38ClFN6O5/c1-22(40)39(34-17-24-7-4-8-28(33)30(24)32)26(9-10-29(41)37-14-13-36-15-16-43-20-27(36)19-37)21-44-35-31(42)38-12-11-23-5-2-3-6-25(23)18-38/h2-8,11-12,26-27,34H,9-10,13-21H2,1H3,(H,35,42)/t26-,27?/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide has a molecular weight of 629.13 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 91366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).