(14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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

C33H41ClFN7O4 — CID 137345438

About (14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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 137345438) has the molecular formula C33H41ClFN7O4 and a molecular weight of 654.19 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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: 137345438
• Molecular Formula: C33H41ClFN7O4
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.29
• IUPAC Name: (14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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)c1c(F)ccc(C)c1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C33H41ClFN7O4/c1-20(2)30-31-37-22(4)40-42(31)19-27(44)36-15-9-17-41(33(46)28-24(35)14-13-21(3)29(28)34)16-8-12-26(43)38-25(32(45)39-30)18-23-10-6-5-7-11-23/h5-7,10-11,13-14,20,25,30H,8-9,12,15-19H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)/t25-,30+/m1/s1
• InChIKey: VFPGALLUSPNZCH-RNAHPLFWSA-N
• XLogP: 3.67
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	3.67
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-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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 137345438) is (14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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)c1c(F)ccc(C)c1Cl)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-chloro-6-fluoro-3-methylbenzoyl)-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 VFPGALLUSPNZCH-RNAHPLFWSA-N. The full InChI is InChI=1S/C33H41ClFN7O4/c1-20(2)30-31-37-22(4)40-42(31)19-27(44)36-15-9-17-41(33(46)28-24(35)14-13-21(3)29(28)34)16-8-12-26(43)38-25(32(45)39-30)18-23-10-6-5-7-11-23/h5-7,10-11,13-14,20,25,30H,8-9,12,15-19H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)/t25-,30+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-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-chloro-6-fluoro-3-methylbenzoyl)-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 654.19 g/mol, XLogP of 3.67, 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-chloro-6-fluoro-3-methylbenzoyl)-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 137345438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).