(7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C27H34FN3O6S2 — CID 161039729

About (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 161039729) has the molecular formula C27H34FN3O6S2 and a molecular weight of 579.72 g/mol. Its IUPAC name is (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

• Compound Name: (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• PubChem CID: 161039729
• Molecular Formula: C27H34FN3O6S2
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.19
• IUPAC Name: (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• SMILES: CC(C)[C@H]1CC(=O)CC2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NCC(=O)O2
• InChI: InChI=1S/C27H34FN3O6S2/c1-16(2)21-13-19(32)12-20-5-3-4-10-38-39-15-23(31-25(21)34)27(36)30-22(26(35)29-14-24(33)37-20)11-17-6-8-18(28)9-7-17/h3,5-9,16,20-23H,4,10-15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/b5-3+/t20?,21-,22-,23?/m1/s1
• InChIKey: UASLOXADPCYXCJ-AVEYCIFXSA-N
• XLogP: 2.34
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The IUPAC name of (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 161039729) is (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

What is the SMILES notation for (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The canonical SMILES for (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is CC(C)[C@H]1CC(=O)CC2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NCC(=O)O2.

What is the InChIKey of (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The InChIKey is UASLOXADPCYXCJ-AVEYCIFXSA-N. The full InChI is InChI=1S/C27H34FN3O6S2/c1-16(2)21-13-19(32)12-20-5-3-4-10-38-39-15-23(31-25(21)34)27(36)30-22(26(35)29-14-24(33)37-20)11-17-6-8-18(28)9-7-17/h3,5-9,16,20-23H,4,10-15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/b5-3+/t20?,21-,22-,23?/m1/s1.

What are the key properties of (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

(7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 579.72 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,16E,21R)-7-[(4-fluorophenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 161039729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).