(13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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

C29H33FN8O5S — CID 131914039

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 131914039) has the molecular formula C29H33FN8O5S and a molecular weight of 624.70 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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: 131914039
• Molecular Formula: C29H33FN8O5S
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.23
• IUPAC Name: (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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: CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)Cn2cnc3ccsc3c2=O)CCNC1=O
• InChI: InChI=1S/C29H33FN8O5S/c1-18(2)13-23-28(41)31-7-9-36(25(39)16-37-17-32-22-6-12-44-26(22)29(37)42)8-5-20-15-38(35-34-20)10-11-43-24-4-3-19(30)14-21(24)27(40)33-23/h3-4,6,12,14-15,17-18,23H,5,7-11,13,16H2,1-2H3,(H,31,41)(H,33,40)/t23-/m1/s1
• InChIKey: QHKWNXFJQRARJJ-HSZRJFAPSA-N
• XLogP: 1.61
• TPSA: 153.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 131914039) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)Cn2cnc3ccsc3c2=O)CCNC1=O.

What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 QHKWNXFJQRARJJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33FN8O5S/c1-18(2)13-23-28(41)31-7-9-36(25(39)16-37-17-32-22-6-12-44-26(22)29(37)42)8-5-20-15-38(35-34-20)10-11-43-24-4-3-19(30)14-21(24)27(40)33-23/h3-4,6,12,14-15,17-18,23H,5,7-11,13,16H2,1-2H3,(H,31,41)(H,33,40)/t23-/m1/s1.

What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 624.70 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-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 131914039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).