(5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C27H35N7O5 — CID 131941229

About (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131941229) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

• Compound Name: (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• PubChem CID: 131941229
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• SMILES: O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)C3CCOCC3)CCN2C(=O)[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C27H35N7O5/c35-24-7-4-10-33-17-21(30-31-33)16-28-25(36)23-18-32(26(37)20-8-13-39-14-9-20)11-12-34(23)27(38)22(29-24)15-19-5-2-1-3-6-19/h1-3,5-6,17,20,22-23H,4,7-16,18H2,(H,28,36)(H,29,35)/t22-,23+/m0/s1
• InChIKey: ORULRCIDDQESID-XZOQPEGZSA-N
• XLogP: -0.12
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The IUPAC name of (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131941229) is (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

What is the SMILES notation for (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The canonical SMILES for (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)C3CCOCC3)CCN2C(=O)[C@H](Cc2ccccc2)N1.

What is the InChIKey of (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The InChIKey is ORULRCIDDQESID-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H35N7O5/c35-24-7-4-10-33-17-21(30-31-33)16-28-25(36)23-18-32(26(37)20-8-13-39-14-9-20)11-12-34(23)27(38)22(29-24)15-19-5-2-1-3-6-19/h1-3,5-6,17,20,22-23H,4,7-16,18H2,(H,28,36)(H,29,35)/t22-,23+/m0/s1.

What are the key properties of (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

(5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 537.62 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131941229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).