(7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C36H41FN4O5 — CID 169411348

About (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169411348) has the molecular formula C36H41FN4O5 and a molecular weight of 628.75 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

• Compound Name: (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
• PubChem CID: 169411348
• Molecular Formula: C36H41FN4O5
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.31
• IUPAC Name: (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
• SMILES: CC(C)[C@@H]1CN(C(=O)c2ccccc2OCc2ccccc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C36H41FN4O5/c1-24(2)30-21-40(35(44)27-13-6-7-15-32(27)46-23-26-10-4-3-5-11-26)22-33(42)38-18-8-12-25-16-17-29(37)28(20-25)36(45)41-19-9-14-31(41)34(43)39-30/h3-7,10-11,13,15-17,20,24,30-31H,8-9,12,14,18-19,21-23H2,1-2H3,(H,38,42)(H,39,43)/t30-,31-/m0/s1
• InChIKey: WRXUEZLQVZKRMZ-CONSDPRKSA-N
• XLogP: 4.35
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The IUPAC name of (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169411348) is (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

What is the SMILES notation for (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The canonical SMILES for (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)c2ccccc2OCc2ccccc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

The InChIKey is WRXUEZLQVZKRMZ-CONSDPRKSA-N. The full InChI is InChI=1S/C36H41FN4O5/c1-24(2)30-21-40(35(44)27-13-6-7-15-32(27)46-23-26-10-4-3-5-11-26)22-33(42)38-18-8-12-25-16-17-29(37)28(20-25)36(45)41-19-9-14-31(41)34(43)39-30/h3-7,10-11,13,15-17,20,24,30-31H,8-9,12,14,18-19,21-23H2,1-2H3,(H,38,42)(H,39,43)/t30-,31-/m0/s1.

What are the key properties of (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?

(7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 628.75 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R)-22-fluoro-12-(2-phenylmethoxybenzoyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169411348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).