(4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C26H27ClN4O5 — CID 133065773

About (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133065773) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133065773
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: O=C1CN(C(=O)c2cnco2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1
• InChI: InChI=1S/C26H27ClN4O5/c27-19-8-9-22-21(13-19)25(33)29-10-4-5-11-31(26(34)23-14-28-17-36-23)15-24(32)30-20(16-35-22)12-18-6-2-1-3-7-18/h1-3,6-9,13-14,17,20H,4-5,10-12,15-16H2,(H,29,33)(H,30,32)/t20-/m1/s1
• InChIKey: RZZRCVNSSIWTOQ-HXUWFJFHSA-N
• XLogP: 3.10
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133065773) is (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is O=C1CN(C(=O)c2cnco2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1.

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

The InChIKey is RZZRCVNSSIWTOQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c27-19-8-9-22-21(13-19)25(33)29-10-4-5-11-31(26(34)23-14-28-17-36-23)15-24(32)30-20(16-35-22)12-18-6-2-1-3-7-18/h1-3,6-9,13-14,17,20H,4-5,10-12,15-16H2,(H,29,33)(H,30,32)/t20-/m1/s1.

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

(4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 510.98 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133065773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).