(13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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

C28H34FN7O4S — CID 131922217

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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 131922217) has the molecular formula C28H34FN7O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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: 131922217
• Molecular Formula: C28H34FN7O4S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.24
• IUPAC Name: (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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: CSc1ncccc1C(=O)N1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
• InChI: InChI=1S/C28H34FN7O4S/c1-18(2)15-23-26(38)30-10-12-35(28(39)21-5-4-9-31-27(21)41-3)11-8-20-17-36(34-33-20)13-14-40-24-7-6-19(29)16-22(24)25(37)32-23/h4-7,9,16-18,23H,8,10-15H2,1-3H3,(H,30,38)(H,32,37)/t23-/m1/s1
• InChIKey: CNRLPCRBPHGPPD-HSZRJFAPSA-N
• XLogP: 2.57
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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 131922217) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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 CSc1ncccc1C(=O)N1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1.

What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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 CNRLPCRBPHGPPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34FN7O4S/c1-18(2)15-23-26(38)30-10-12-35(28(39)21-5-4-9-31-27(21)41-3)11-8-20-17-36(34-33-20)13-14-40-24-7-6-19(29)16-22(24)25(37)32-23/h4-7,9,16-18,23H,8,10-15H2,1-3H3,(H,30,38)(H,32,37)/t23-/m1/s1.

What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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-(2-methylsulfanylpyridine-3-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 583.69 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(2-methylsulfanylpyridine-3-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 131922217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).