(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C27H34ClN3O6 — CID 133067426

About (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067426) has the molecular formula C27H34ClN3O6 and a molecular weight of 532.04 g/mol. Its IUPAC name is (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-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-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133067426
• Molecular Formula: C27H34ClN3O6
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.21
• IUPAC Name: (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: COc1cc(OC)cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)c1
• InChI: InChI=1S/C27H34ClN3O6/c1-17(2)23-16-37-24-8-7-19(28)13-22(24)26(33)29-9-5-6-10-31(15-25(32)30-23)27(34)18-11-20(35-3)14-21(12-18)36-4/h7-8,11-14,17,23H,5-6,9-10,15-16H2,1-4H3,(H,29,33)(H,30,32)/t23-/m1/s1
• InChIKey: TZDQQHYFSBMQDW-HSZRJFAPSA-N
• XLogP: 3.54
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-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-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067426) is (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-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-(3,5-dimethoxybenzoyl)-4-propan-2-yl-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-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is COc1cc(OC)cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)c1.

What is the InChIKey of (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is TZDQQHYFSBMQDW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34ClN3O6/c1-17(2)23-16-37-24-8-7-19(28)13-22(24)26(33)29-9-5-6-10-31(15-25(32)30-23)27(34)18-11-20(35-3)14-21(12-18)36-4/h7-8,11-14,17,23H,5-6,9-10,15-16H2,1-4H3,(H,29,33)(H,30,32)/t23-/m1/s1.

What are the key properties of (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 532.04 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).