2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide

C25H29ClN4O5 — CID 54654784

About 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide

2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide (PubChem CID 54654784) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide
• PubChem CID: 54654784
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H29ClN4O5/c1-29(2)23(31)13-18-8-9-20-22(35-18)14-34-21-10-7-17(12-19(21)24(32)30(20)3)28-25(33)27-16-6-4-5-15(26)11-16/h4-7,10-12,18,20,22H,8-9,13-14H2,1-3H3,(H2,27,28,33)/t18-,20-,22-/m1/s1
• InChIKey: HCYPORRWHGZNNV-SYYKKAFVSA-N
• XLogP: 3.84
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide (CID 54654784) is 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1.

What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide?

The InChIKey is HCYPORRWHGZNNV-SYYKKAFVSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-29(2)23(31)13-18-8-9-20-22(35-18)14-34-21-10-7-17(12-19(21)24(32)30(20)3)28-25(33)27-16-6-4-5-15(26)11-16/h4-7,10-12,18,20,22H,8-9,13-14H2,1-3H3,(H2,27,28,33)/t18-,20-,22-/m1/s1.

What are the key properties of 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide?

2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide has a molecular weight of 500.98 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54654784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).