(13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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

C28H32FN7O4S — CID 131926901

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 131926901) has the molecular formula C28H32FN7O4S and a molecular weight of 581.67 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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: 131926901
• Molecular Formula: C28H32FN7O4S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.22
• IUPAC Name: (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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)c2cc3sccc3[nH]2)CCNC1=O
• InChI: InChI=1S/C28H32FN7O4S/c1-17(2)13-22-27(38)30-7-9-35(28(39)23-15-25-21(31-23)6-12-41-25)8-5-19-16-36(34-33-19)10-11-40-24-4-3-18(29)14-20(24)26(37)32-22/h3-4,6,12,14-17,22,31H,5,7-11,13H2,1-2H3,(H,30,38)(H,32,37)/t22-/m1/s1
• InChIKey: KXGPRUVNDMAJGO-JOCHJYFZSA-N
• XLogP: 3.00
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 131926901) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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)c2cc3sccc3[nH]2)CCNC1=O.

What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 KXGPRUVNDMAJGO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32FN7O4S/c1-17(2)13-22-27(38)30-7-9-35(28(39)23-15-25-21(31-23)6-12-41-25)8-5-19-16-36(34-33-19)10-11-40-24-4-3-18(29)14-20(24)26(37)32-22/h3-4,6,12,14-17,22,31H,5,7-11,13H2,1-2H3,(H,30,38)(H,32,37)/t22-/m1/s1.

What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 581.67 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 131926901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).