N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide

C18H32ClN3O6S — CID 137487293

About N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide (PubChem CID 137487293) has the molecular formula C18H32ClN3O6S and a molecular weight of 453.99 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide
• PubChem CID: 137487293
• Molecular Formula: C18H32ClN3O6S
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.17
• IUPAC Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide
• SMILES: CSC1OC(C(NC(=O)C2NCC3CN(C)CCOC32)C(C)Cl)C(O)C(O)C1O
• InChI: InChI=1S/C18H32ClN3O6S/c1-8(19)10(16-13(24)12(23)14(25)18(28-16)29-3)21-17(26)11-15-9(6-20-11)7-22(2)4-5-27-15/h8-16,18,20,23-25H,4-7H2,1-3H3,(H,21,26)
• InChIKey: LZHAXQUTVJUZQR-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide?

The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide (CID 137487293) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide.

What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide?

The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide is CSC1OC(C(NC(=O)C2NCC3CN(C)CCOC32)C(C)Cl)C(O)C(O)C1O.

What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide?

The InChIKey is LZHAXQUTVJUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN3O6S/c1-8(19)10(16-13(24)12(23)14(25)18(28-16)29-3)21-17(26)11-15-9(6-20-11)7-22(2)4-5-27-15/h8-16,18,20,23-25H,4-7H2,1-3H3,(H,21,26).

What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide?

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide has a molecular weight of 453.99 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 137487293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).