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

C26H28ClN5O4 — CID 133069255

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

(4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133069255) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133069255
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-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)c2ccn[nH]2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C26H28ClN5O4/c27-19-8-9-23-21(15-19)25(34)28-11-4-5-13-32(26(35)22-10-12-29-31-22)16-24(33)30-20(17-36-23)14-18-6-2-1-3-7-18/h1-3,6-10,12,15,20H,4-5,11,13-14,16-17H2,(H,28,34)(H,29,31)(H,30,33)/t20-/m0/s1
• InChIKey: LDPKLYWGEFYOJL-FQEVSTJZSA-N
• XLogP: 2.84
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133069255) is (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-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 (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-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)c2ccn[nH]2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1.

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

The InChIKey is LDPKLYWGEFYOJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c27-19-8-9-23-21(15-19)25(34)28-11-4-5-13-32(26(35)22-10-12-29-31-22)16-24(33)30-20(17-36-23)14-18-6-2-1-3-7-18/h1-3,6-10,12,15,20H,4-5,11,13-14,16-17H2,(H,28,34)(H,29,31)(H,30,33)/t20-/m0/s1.

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

(4S)-4-benzyl-17-chloro-8-(1H-pyrazole-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 509.99 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-17-chloro-8-(1H-pyrazole-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 133069255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).