(1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

C38H45FN4O7 — CID 162156497

About (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (PubChem CID 162156497) has the molecular formula C38H45FN4O7 and a molecular weight of 688.80 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• PubChem CID: 162156497
• Molecular Formula: C38H45FN4O7
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.33
• IUPAC Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4cccc(-c5cccc(F)c5)n4)C[C@H]3CN2C1=O
• InChI: InChI=1S/C38H45FN4O7/c1-37(2,3)50-31(44)18-24-11-7-5-4-6-8-13-26-19-38(26,36(48)49)41-33(45)32-28-22-42(20-25(28)21-43(32)34(24)46)35(47)30-16-10-15-29(40-30)23-12-9-14-27(39)17-23/h8-10,12-17,24-26,28,32H,4-7,11,18-22H2,1-3H3,(H,41,45)(H,48,49)/b13-8-/t24-,25-,26+,28-,32-,38+/m0/s1
• InChIKey: QYHSKHCHTWSHJW-XEBDSZFVSA-N
• XLogP: 4.61
• TPSA: 146.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (CID 162156497) is (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4cccc(-c5cccc(F)c5)n4)C[C@H]3CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The InChIKey is QYHSKHCHTWSHJW-XEBDSZFVSA-N. The full InChI is InChI=1S/C38H45FN4O7/c1-37(2,3)50-31(44)18-24-11-7-5-4-6-8-13-26-19-38(26,36(48)49)41-33(45)32-28-22-42(20-25(28)21-43(32)34(24)46)35(47)30-16-10-15-29(40-30)23-12-9-14-27(39)17-23/h8-10,12-17,24-26,28,32H,4-7,11,18-22H2,1-3H3,(H,41,45)(H,48,49)/b13-8-/t24-,25-,26+,28-,32-,38+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid has a molecular weight of 688.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18S,22R)-20-[6-(3-fluorophenyl)pyridine-2-carbonyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is sourced from PubChem (CID 162156497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).