(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

C37H49N9O6 — CID 137336702

About (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (PubChem CID 137336702) has the molecular formula C37H49N9O6 and a molecular weight of 715.86 g/mol. Its IUPAC name is (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.

Molecular Properties

• Compound Name: (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
• PubChem CID: 137336702
• Molecular Formula: C37H49N9O6
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.38
• IUPAC Name: (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
• InChI: InChI=1S/C37H49N9O6/c1-24(2)19-29-37(51)40-25(3)35-42-34(27-11-6-5-7-12-27)43-46(35)22-31(47)38-15-10-16-45(21-32(48)39-26(4)36(50)41-29)33(49)23-44-17-18-52-30-14-9-8-13-28(30)20-44/h5-9,11-14,24-26,29H,10,15-23H2,1-4H3,(H,38,47)(H,39,48)(H,40,51)(H,41,50)/t25-,26+,29+/m0/s1
• InChIKey: VTHHGFWBLRGOJM-IWVFXYMLSA-N
• XLogP: 1.40
• TPSA: 179.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?

The IUPAC name of (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (CID 137336702) is (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.

What is the SMILES notation for (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?

The canonical SMILES for (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.

What is the InChIKey of (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?

The InChIKey is VTHHGFWBLRGOJM-IWVFXYMLSA-N. The full InChI is InChI=1S/C37H49N9O6/c1-24(2)19-29-37(51)40-25(3)35-42-34(27-11-6-5-7-12-27)43-46(35)22-31(47)38-15-10-16-45(21-32(48)39-26(4)36(50)41-29)33(49)23-44-17-18-52-30-14-9-8-13-28(30)20-44/h5-9,11-14,24-26,29H,10,15-23H2,1-4H3,(H,38,47)(H,39,48)(H,40,51)(H,41,50)/t25-,26+,29+/m0/s1.

What are the key properties of (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?

(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone has a molecular weight of 715.86 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is sourced from PubChem (CID 137336702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).