(13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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

C30H41FN8O4 — CID 131894075

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C30H41FN8O4/c1-19(2)16-26-30(42)32-11-13-38(28(40)9-7-24-20(3)35-37(5)21(24)4)12-10-23-18-39(36-34-23)14-15-43-27-8-6-22(31)17-25(27)29(41)33-26/h6,8,17-19,26H,7,9-16H2,1-5H3,(H,32,42)(H,33,41)/t26-/m1/s1
InChIKeySVBIOKPSUKJCPD-AREMUKBSSA-N
MW596.71 g/mol
LogP2.12
Rot. Bonds5

About (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 131894075) has the molecular formula C30H41FN8O4 and a molecular weight of 596.71 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 CID131894075
Molecular FormulaC30H41FN8O4
Molecular Weight596.71 g/mol
Exact Mass596.32
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)[C@@H](CC(C)C)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC1
InChIInChI=1S/C30H41FN8O4/c1-19(2)16-26-30(42)32-11-13-38(28(40)9-7-24-20(3)35-37(5)21(24)4)12-10-23-18-39(36-34-23)14-15-43-27-8-6-22(31)17-25(27)29(41)33-26/h6,8,17-19,26H,7,9-16H2,1-5H3,(H,32,42)(H,33,41)/t26-/m1/s1
InChIKeySVBIOKPSUKJCPD-AREMUKBSSA-N
XLogP2.12
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 131894075) is (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 Cc1nn(C)c(C)c1CCC(=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-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 SVBIOKPSUKJCPD-AREMUKBSSA-N. The full InChI is InChI=1S/C30H41FN8O4/c1-19(2)16-26-30(42)32-11-13-38(28(40)9-7-24-20(3)35-37(5)21(24)4)12-10-23-18-39(36-34-23)14-15-43-27-8-6-22(31)17-25(27)29(41)33-26/h6,8,17-19,26H,7,9-16H2,1-5H3,(H,32,42)(H,33,41)/t26-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 596.71 g/mol, XLogP of 2.12, 5 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-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-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 131894075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).