(3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide

C31H31BrN4O4 — CID 153466481

About (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide

(3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide (PubChem CID 153466481) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide.

Molecular Properties

• Compound Name: (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
• PubChem CID: 153466481
• Molecular Formula: C31H31BrN4O4
• Molecular Weight: 603.52 g/mol
• Exact Mass: 602.15
• IUPAC Name: (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
• SMILES: COc1ccc(NC(=O)N2C/C=C\CN3[C@H](CC(=O)c4ccccc4C(N)=O)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C31H31BrN4O4/c1-40-23-14-12-22(13-15-23)34-31(39)35-16-4-5-17-36-26(18-28(37)24-6-2-3-7-25(24)30(33)38)29(27(36)19-35)20-8-10-21(32)11-9-20/h2-15,26-27,29H,16-19H2,1H3,(H2,33,38)(H,34,39)/b5-4-/t26-,27+,29+/m1/s1
• InChIKey: JNJLKDODSHQLLZ-CBYSVACASA-N
• XLogP: 5.07
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?

The IUPAC name of (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide (CID 153466481) is (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide.

What is the SMILES notation for (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?

The canonical SMILES for (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide is COc1ccc(NC(=O)N2C/C=C\CN3[C@H](CC(=O)c4ccccc4C(N)=O)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.

What is the InChIKey of (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?

The InChIKey is JNJLKDODSHQLLZ-CBYSVACASA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-40-23-14-12-22(13-15-23)34-31(39)35-16-4-5-17-36-26(18-28(37)24-6-2-3-7-25(24)30(33)38)29(27(36)19-35)20-8-10-21(32)11-9-20/h2-15,26-27,29H,16-19H2,1H3,(H2,33,38)(H,34,39)/b5-4-/t26-,27+,29+/m1/s1.

What are the key properties of (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?

(3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide has a molecular weight of 603.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide is sourced from PubChem (CID 153466481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).