6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide

C32H40F2N2O3 — CID 123359437

About 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide

6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide (PubChem CID 123359437) has the molecular formula C32H40F2N2O3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
• PubChem CID: 123359437
• Molecular Formula: C32H40F2N2O3
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.30
• IUPAC Name: 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
• SMILES: CN(C)C(=O)C12CN(Cc3ccccc3)CC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
• InChI: InChI=1S/C32H40F2N2O3/c1-28-12-11-22(37)13-23(28)24(33)14-25-29(2)15-21-18-36(17-20-9-7-6-8-10-20)19-31(21,27(39)35(4)5)30(29,3)16-26(38)32(25,28)34/h6-13,21,24-26,38H,14-19H2,1-5H3
• InChIKey: QFMWENWGUNGCBS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide?

The IUPAC name of 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide (CID 123359437) is 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide.

What is the SMILES notation for 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide?

The canonical SMILES for 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide is CN(C)C(=O)C12CN(Cc3ccccc3)CC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.

What is the InChIKey of 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide?

The InChIKey is QFMWENWGUNGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O3/c1-28-12-11-22(37)13-23(28)24(33)14-25-29(2)15-21-18-36(17-20-9-7-6-8-10-20)19-31(21,27(39)35(4)5)30(29,3)16-26(38)32(25,28)34/h6-13,21,24-26,38H,14-19H2,1-5H3.

What are the key properties of 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide?

6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide is sourced from PubChem (CID 123359437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).