(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C27H22BrNO4 — CID 98063811

About (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 98063811) has the molecular formula C27H22BrNO4 and a molecular weight of 504.38 g/mol. Its IUPAC name is (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

• Compound Name: (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
• PubChem CID: 98063811
• Molecular Formula: C27H22BrNO4
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.07
• IUPAC Name: (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
• SMILES: CC[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H22BrNO4/c1-2-26(23(30)18-11-7-4-8-12-18)22-20-15-19(28)13-14-21(20)33-25(32)27(22,26)24(31)29-16-17-9-5-3-6-10-17/h3-15,22H,2,16H2,1H3,(H,29,31)/t22-,26+,27+/m1/s1
• InChIKey: MGPBSHXTOBFKDK-ICTDUYRTSA-N
• XLogP: 5.05
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?

The IUPAC name of (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 98063811) is (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

What is the SMILES notation for (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?

The canonical SMILES for (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is CC[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)NCc1ccccc1.

What is the InChIKey of (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?

The InChIKey is MGPBSHXTOBFKDK-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H22BrNO4/c1-2-26(23(30)18-11-7-4-8-12-18)22-20-15-19(28)13-14-21(20)33-25(32)27(22,26)24(31)29-16-17-9-5-3-6-10-17/h3-15,22H,2,16H2,1H3,(H,29,31)/t22-,26+,27+/m1/s1.

What are the key properties of (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?

(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 98063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).