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

C26H30ClF2N3O4 — CID 133070235

About (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133070235) has the molecular formula C26H30ClF2N3O4 and a molecular weight of 521.99 g/mol. Its IUPAC name is (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133070235
• Molecular Formula: C26H30ClF2N3O4
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.19
• IUPAC Name: (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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)c2cc(F)cc(F)c2)CC(=O)N1
• InChI: InChI=1S/C26H30ClF2N3O4/c1-16(2)9-21-15-36-23-6-5-18(27)12-22(23)25(34)30-7-3-4-8-32(14-24(33)31-21)26(35)17-10-19(28)13-20(29)11-17/h5-6,10-13,16,21H,3-4,7-9,14-15H2,1-2H3,(H,30,34)(H,31,33)/t21-/m1/s1
• InChIKey: IAWQKKZAZQKCEX-OAQYLSRUSA-N
• XLogP: 4.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133070235) is (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-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)c2cc(F)cc(F)c2)CC(=O)N1.

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

The InChIKey is IAWQKKZAZQKCEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30ClF2N3O4/c1-16(2)9-21-15-36-23-6-5-18(27)12-22(23)25(34)30-7-3-4-8-32(14-24(33)31-21)26(35)17-10-19(28)13-20(29)11-17/h5-6,10-13,16,21H,3-4,7-9,14-15H2,1-2H3,(H,30,34)(H,31,33)/t21-/m1/s1.

What are the key properties of (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-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 521.99 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-17-chloro-8-(3,5-difluorobenzoyl)-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 133070235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).