(13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C32H37FN8O5 — CID 131907617

About (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131907617) has the molecular formula C32H37FN8O5 and a molecular weight of 632.70 g/mol. Its IUPAC name is (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

• Compound Name: (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
• PubChem CID: 131907617
• Molecular Formula: C32H37FN8O5
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.29
• IUPAC Name: (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
• SMILES: COc1ccccc1-c1cc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)[nH]n1
• InChI: InChI=1S/C32H37FN8O5/c1-20(2)16-26-31(43)34-11-13-40(32(44)27-18-25(37-38-27)23-6-4-5-7-28(23)45-3)12-10-22-19-41(39-36-22)14-15-46-29-9-8-21(33)17-24(29)30(42)35-26/h4-9,17-20,26H,10-16H2,1-3H3,(H,34,43)(H,35,42)(H,37,38)/t26-/m1/s1
• InChIKey: GYVYSLMANHXKFP-AREMUKBSSA-N
• XLogP: 2.85
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The IUPAC name of (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131907617) is (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

What is the SMILES notation for (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The canonical SMILES for (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is COc1ccccc1-c1cc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)[nH]n1.

What is the InChIKey of (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The InChIKey is GYVYSLMANHXKFP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H37FN8O5/c1-20(2)16-26-31(43)34-11-13-40(32(44)27-18-25(37-38-27)23-6-4-5-7-28(23)45-3)12-10-22-19-41(39-36-22)14-15-46-29-9-8-21(33)17-24(29)30(42)35-26/h4-9,17-20,26H,10-16H2,1-3H3,(H,34,43)(H,35,42)(H,37,38)/t26-/m1/s1.

What are the key properties of (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

(13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 632.70 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-8-fluoro-18-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131907617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).