(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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

C25H32FN7O3S — CID 131929796

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(Cc2cscn2)CCNC1=O
InChIInChI=1S/C25H32FN7O3S/c1-17(2)11-22-25(35)27-6-8-32(13-20-15-37-16-28-20)7-5-19-14-33(31-30-19)9-10-36-23-4-3-18(26)12-21(23)24(34)29-22/h3-4,12,14-17,22H,5-11,13H2,1-2H3,(H,27,35)(H,29,34)/t22-/m1/s1
InChIKeyPNAXJGRJMXPBMY-JOCHJYFZSA-N
MW529.64 g/mol
LogP2.27
Rot. Bonds4

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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 131929796) has the molecular formula C25H32FN7O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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 CID131929796
Molecular FormulaC25H32FN7O3S
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(Cc2cscn2)CCNC1=O
InChIInChI=1S/C25H32FN7O3S/c1-17(2)11-22-25(35)27-6-8-32(13-20-15-37-16-28-20)7-5-19-14-33(31-30-19)9-10-36-23-4-3-18(26)12-21(23)24(34)29-22/h3-4,12,14-17,22H,5-11,13H2,1-2H3,(H,27,35)(H,29,34)/t22-/m1/s1
InChIKeyPNAXJGRJMXPBMY-JOCHJYFZSA-N
XLogP2.27
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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 131929796) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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(Cc2cscn2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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 PNAXJGRJMXPBMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32FN7O3S/c1-17(2)11-22-25(35)27-6-8-32(13-20-15-37-16-28-20)7-5-19-14-33(31-30-19)9-10-36-23-4-3-18(26)12-21(23)24(34)29-22/h3-4,12,14-17,22H,5-11,13H2,1-2H3,(H,27,35)(H,29,34)/t22-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-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 529.64 g/mol, XLogP of 2.27, 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-(1,3-thiazol-4-ylmethyl)-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 131929796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).