(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C27H33ClFN3O4 — CID 133066596

About (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066596) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133066596
• Molecular Formula: C27H33ClFN3O4
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccc(F)c2)CC(=O)N1
• InChI: InChI=1S/C27H33ClFN3O4/c1-18(2)12-22-17-36-24-9-8-20(28)15-23(24)27(35)30-10-3-4-11-32(16-25(33)31-22)26(34)14-19-6-5-7-21(29)13-19/h5-9,13,15,18,22H,3-4,10-12,14,16-17H2,1-2H3,(H,30,35)(H,31,33)/t22-/m1/s1
• InChIKey: MOXUDXGWTQUSAN-JOCHJYFZSA-N
• XLogP: 3.98
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066596) is (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccc(F)c2)CC(=O)N1.

What is the InChIKey of (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is MOXUDXGWTQUSAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-18(2)12-22-17-36-24-9-8-20(28)15-23(24)27(35)30-10-3-4-11-32(16-25(33)31-22)26(34)14-19-6-5-7-21(29)13-19/h5-9,13,15,18,22H,3-4,10-12,14,16-17H2,1-2H3,(H,30,35)(H,31,33)/t22-/m1/s1.

What are the key properties of (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 518.03 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).