(13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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

C30H36FN9O4 — CID 131900686

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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 131900686) has the molecular formula C30H36FN9O4 and a molecular weight of 605.68 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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: 131900686
• Molecular Formula: C30H36FN9O4
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.29
• IUPAC Name: (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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)c2cc(-c3cccn3C)n[nH]2)CCNC1=O
• InChI: InChI=1S/C30H36FN9O4/c1-19(2)15-24-29(42)32-9-12-39(30(43)25-17-23(35-36-25)26-5-4-10-38(26)3)11-8-21-18-40(37-34-21)13-14-44-27-7-6-20(31)16-22(27)28(41)33-24/h4-7,10,16-19,24H,8-9,11-15H2,1-3H3,(H,32,42)(H,33,41)(H,35,36)/t24-/m1/s1
• InChIKey: JRLPXLUHXDULGC-XMMPIXPASA-N
• XLogP: 2.18
• TPSA: 152.06 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	605.68
LogP ≤ 5	2.18
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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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 131900686) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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)c2cc(-c3cccn3C)n[nH]2)CCNC1=O.

What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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 JRLPXLUHXDULGC-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36FN9O4/c1-19(2)15-24-29(42)32-9-12-39(30(43)25-17-23(35-36-25)26-5-4-10-38(26)3)11-8-21-18-40(37-34-21)13-14-44-27-7-6-20(31)16-22(27)28(41)33-24/h4-7,10,16-19,24H,8-9,11-15H2,1-3H3,(H,32,42)(H,33,41)(H,35,36)/t24-/m1/s1.

What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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 605.68 g/mol, XLogP of 2.18, 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-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-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 131900686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).