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

C27H34ClN3O5 — CID 133066404

About (4S)-17-chloro-8-(2-methoxybenzoyl)-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-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066404) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (4S)-17-chloro-8-(2-methoxybenzoyl)-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-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133066404
• Molecular Formula: C27H34ClN3O5
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.22
• IUPAC Name: (4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1
• InChI: InChI=1S/C27H34ClN3O5/c1-18(2)14-20-17-36-24-11-10-19(28)15-22(24)26(33)29-12-6-7-13-31(16-25(32)30-20)27(34)21-8-4-5-9-23(21)35-3/h4-5,8-11,15,18,20H,6-7,12-14,16-17H2,1-3H3,(H,29,33)(H,30,32)/t20-/m0/s1
• InChIKey: OGADLYGOKDUYRE-FQEVSTJZSA-N
• XLogP: 3.92
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(2-methoxybenzoyl)-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-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066404) is (4S)-17-chloro-8-(2-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1.

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

The InChIKey is OGADLYGOKDUYRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-18(2)14-20-17-36-24-11-10-19(28)15-22(24)26(33)29-12-6-7-13-31(16-25(32)30-20)27(34)21-8-4-5-9-23(21)35-3/h4-5,8-11,15,18,20H,6-7,12-14,16-17H2,1-3H3,(H,29,33)(H,30,32)/t20-/m0/s1.

What are the key properties of (4S)-17-chloro-8-(2-methoxybenzoyl)-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-methoxybenzoyl)-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 516.04 g/mol, XLogP of 3.92, 4 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-methoxybenzoyl)-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 133066404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).