(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C25H37FN4O6 — CID 54658711

About (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54658711) has the molecular formula C25H37FN4O6 and a molecular weight of 508.59 g/mol. Its IUPAC name is (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• PubChem CID: 54658711
• Molecular Formula: C25H37FN4O6
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.27
• IUPAC Name: (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• SMILES: O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCCN1CCOCC1
• InChI: InChI=1S/C25H37FN4O6/c26-18-2-4-19(5-3-18)28-25(33)30-15-20(31)16-35-17-23-22(30)7-6-21(36-23)14-24(32)27-8-1-9-29-10-12-34-13-11-29/h2-5,20-23,31H,1,6-17H2,(H,27,32)(H,28,33)/t20-,21-,22+,23-/m0/s1
• InChIKey: ZJVBEXBZNPERQO-GPJHCHHRSA-N
• XLogP: 1.20
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The IUPAC name of (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54658711) is (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

What is the SMILES notation for (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The canonical SMILES for (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCCN1CCOCC1.

What is the InChIKey of (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The InChIKey is ZJVBEXBZNPERQO-GPJHCHHRSA-N. The full InChI is InChI=1S/C25H37FN4O6/c26-18-2-4-19(5-3-18)28-25(33)30-15-20(31)16-35-17-23-22(30)7-6-21(36-23)14-24(32)27-8-1-9-29-10-12-34-13-11-29/h2-5,20-23,31H,1,6-17H2,(H,27,32)(H,28,33)/t20-,21-,22+,23-/m0/s1.

What are the key properties of (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54658711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).