(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione

C25H32N8O4 — CID 135092331

About (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione

(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione (PubChem CID 135092331) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione.

Molecular Properties

• Compound Name: (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione
• PubChem CID: 135092331
• Molecular Formula: C25H32N8O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione
• SMILES: CC(C)C[C@H]1NC(=O)c2cc(on2)CNCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
• InChI: InChI=1S/C25H32N8O4/c1-15(2)11-19-24(35)28-16(3)23-30-22(17-7-5-4-6-8-17)31-33(23)14-21(34)27-10-9-26-13-18-12-20(32-37-18)25(36)29-19/h4-8,12,15-16,19,26H,9-11,13-14H2,1-3H3,(H,27,34)(H,28,35)(H,29,36)/t16-,19+/m0/s1
• InChIKey: UCPJXAGLIXXPRB-QFBILLFUSA-N
• XLogP: 1.17
• TPSA: 156.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione?

The IUPAC name of (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione (CID 135092331) is (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione.

What is the SMILES notation for (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione?

The canonical SMILES for (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione is CC(C)C[C@H]1NC(=O)c2cc(on2)CNCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.

What is the InChIKey of (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione?

The InChIKey is UCPJXAGLIXXPRB-QFBILLFUSA-N. The full InChI is InChI=1S/C25H32N8O4/c1-15(2)11-19-24(35)28-16(3)23-30-22(17-7-5-4-6-8-17)31-33(23)14-21(34)27-10-9-26-13-18-12-20(32-37-18)25(36)29-19/h4-8,12,15-16,19,26H,9-11,13-14H2,1-3H3,(H,27,34)(H,28,35)(H,29,36)/t16-,19+/m0/s1.

What are the key properties of (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione?

(4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione has a molecular weight of 508.58 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-methyl-4-(2-methylpropyl)-10-phenyl-21-oxa-3,6,9,11,12,15,18,22-octazatricyclo[18.2.1.08,12]tricosa-1(22),8,10,20(23)-tetraene-2,5,14-trione is sourced from PubChem (CID 135092331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).