(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C28H36ClN3O5 — CID 133066615

About (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066615) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133066615
• Molecular Formula: C28H36ClN3O5
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.23
• IUPAC Name: (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: COc1ccccc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1
• InChI: InChI=1S/C28H36ClN3O5/c1-19(2)14-22-18-37-25-11-10-21(29)16-23(25)28(35)30-12-6-7-13-32(17-26(33)31-22)27(34)15-20-8-4-5-9-24(20)36-3/h4-5,8-11,16,19,22H,6-7,12-15,17-18H2,1-3H3,(H,30,35)(H,31,33)/t22-/m0/s1
• InChIKey: VIOWZDWCQSFRJX-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066615) is (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is COc1ccccc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1.

What is the InChIKey of (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is VIOWZDWCQSFRJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-19(2)14-22-18-37-25-11-10-21(29)16-23(25)28(35)30-12-6-7-13-32(17-26(33)31-22)27(34)15-20-8-4-5-9-24(20)36-3/h4-5,8-11,16,19,22H,6-7,12-15,17-18H2,1-3H3,(H,30,35)(H,31,33)/t22-/m0/s1.

What are the key properties of (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 530.07 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).