(13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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

C30H35FN8O4S — CID 131910634

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 131910634) has the molecular formula C30H35FN8O4S and a molecular weight of 622.73 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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: 131910634
• Molecular Formula: C30H35FN8O4S
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.25
• IUPAC Name: (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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: Cc1ccc(-c2cc(C(=O)N3CCNC(=O)[C@@H](CC(C)C)NC(=O)c4cc(F)ccc4OCCn4cc(nn4)CC3)n[nH]2)s1
• InChI: InChI=1S/C30H35FN8O4S/c1-18(2)14-24-29(41)32-9-11-38(30(42)25-16-23(35-36-25)27-7-4-19(3)44-27)10-8-21-17-39(37-34-21)12-13-43-26-6-5-20(31)15-22(26)28(40)33-24/h4-7,15-18,24H,8-14H2,1-3H3,(H,32,41)(H,33,40)(H,35,36)/t24-/m1/s1
• InChIKey: VWBOSJVTHRHDQR-XMMPIXPASA-N
• XLogP: 3.22
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 131910634) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 Cc1ccc(-c2cc(C(=O)N3CCNC(=O)[C@@H](CC(C)C)NC(=O)c4cc(F)ccc4OCCn4cc(nn4)CC3)n[nH]2)s1.

What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 VWBOSJVTHRHDQR-XMMPIXPASA-N. The full InChI is InChI=1S/C30H35FN8O4S/c1-18(2)14-24-29(41)32-9-11-38(30(42)25-16-23(35-36-25)27-7-4-19(3)44-27)10-8-21-17-39(37-34-21)12-13-43-26-6-5-20(31)15-22(26)28(40)33-24/h4-7,15-18,24H,8-14H2,1-3H3,(H,32,41)(H,33,40)(H,35,36)/t24-/m1/s1.

What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 622.73 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-[5-(5-methylthiophen-2-yl)-1H-pyrazole-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 131910634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).