[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate

C29H23ClN2O7 — CID 98261009

About [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate

[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate (PubChem CID 98261009) has the molecular formula C29H23ClN2O7 and a molecular weight of 546.96 g/mol. Its IUPAC name is [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate
• PubChem CID: 98261009
• Molecular Formula: C29H23ClN2O7
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.12
• IUPAC Name: [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate
• SMILES: O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C29H23ClN2O7/c30-21-5-2-1-4-20(21)26(34)31(32-27(35)24-17-7-8-18(14-17)25(24)28(32)36)15-22(33)16-9-11-19(12-10-16)39-29(37)23-6-3-13-38-23/h1-6,9-13,17-18,24-25H,7-8,14-15H2/t17-,18-,24+,25+/m0/s1
• InChIKey: AMEFRJCHSFXAEB-WFDFDODZSA-N
• XLogP: 4.42
• TPSA: 114.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate (CID 98261009) is [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate is O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate?

The InChIKey is AMEFRJCHSFXAEB-WFDFDODZSA-N. The full InChI is InChI=1S/C29H23ClN2O7/c30-21-5-2-1-4-20(21)26(34)31(32-27(35)24-17-7-8-18(14-17)25(24)28(32)36)15-22(33)16-9-11-19(12-10-16)39-29(37)23-6-3-13-38-23/h1-6,9-13,17-18,24-25H,7-8,14-15H2/t17-,18-,24+,25+/m0/s1.

What are the key properties of [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate?

[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate has a molecular weight of 546.96 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 98261009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).