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

C27H32ClN5O4 — CID 110064478

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

(4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 110064478) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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: (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 110064478
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2n[nH]c3ccccc23)CC(=O)N1
• InChI: InChI=1S/C27H32ClN5O4/c1-17(2)13-19-16-37-23-10-9-18(28)14-21(23)26(35)29-11-5-6-12-33(15-24(34)30-19)27(36)25-20-7-3-4-8-22(20)31-32-25/h3-4,7-10,14,17,19H,5-6,11-13,15-16H2,1-2H3,(H,29,35)(H,30,34)(H,31,32)/t19-/m1/s1
• InChIKey: ZCOPDMKJIVHWPQ-LJQANCHMSA-N
• XLogP: 3.79
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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 (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 110064478) is (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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 (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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 (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2n[nH]c3ccccc23)CC(=O)N1.

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

The InChIKey is ZCOPDMKJIVHWPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-17(2)13-19-16-37-23-10-9-18(28)14-21(23)26(35)29-11-5-6-12-33(15-24(34)30-19)27(36)25-20-7-3-4-8-22(20)31-32-25/h3-4,7-10,14,17,19H,5-6,11-13,15-16H2,1-2H3,(H,29,35)(H,30,34)(H,31,32)/t19-/m1/s1.

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

(4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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 526.04 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-17-chloro-8-(1H-indazole-3-carbonyl)-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 110064478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).