(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C32H39F2N7O4 — CID 137345530

About (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137345530) has the molecular formula C32H39F2N7O4 and a molecular weight of 623.71 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 137345530
• Molecular Formula: C32H39F2N7O4
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.30
• IUPAC Name: (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1cccc(F)c1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C32H39F2N7O4/c1-20(2)29-30-36-21(3)39-41(30)19-27(43)35-15-9-17-40(32(45)23-12-7-13-24(33)28(23)34)16-8-14-26(42)37-25(31(44)38-29)18-22-10-5-4-6-11-22/h4-7,10-13,20,25,29H,8-9,14-19H2,1-3H3,(H,35,43)(H,37,42)(H,38,44)/t25-,29+/m1/s1
• InChIKey: NIMXAWDHEATEQM-IRPSRAIASA-N
• XLogP: 2.85
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137345530) is (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

What is the SMILES notation for (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1cccc(F)c1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.

What is the InChIKey of (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is NIMXAWDHEATEQM-IRPSRAIASA-N. The full InChI is InChI=1S/C32H39F2N7O4/c1-20(2)29-30-36-21(3)39-41(30)19-27(43)35-15-9-17-40(32(45)23-12-7-13-24(33)28(23)34)16-8-14-26(42)37-25(31(44)38-29)18-22-10-5-4-6-11-22/h4-7,10-13,20,25,29H,8-9,14-19H2,1-3H3,(H,35,43)(H,37,42)(H,38,44)/t25-,29+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 623.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137345530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).