(13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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

C27H34ClFN8O4 — CID 131914535

IUPAC(13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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
SMILESCCn1cc(Cl)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)n1
InChIInChI=1S/C27H34ClFN8O4/c1-4-36-16-21(28)24(33-36)27(40)35-9-7-19-15-37(34-32-19)11-12-41-23-6-5-18(29)14-20(23)25(38)31-22(13-17(2)3)26(39)30-8-10-35/h5-6,14-17,22H,4,7-13H2,1-3H3,(H,30,39)(H,31,38)/t22-/m1/s1
InChIKeyZDEWXWDOKQLLCO-JOCHJYFZSA-N
MW589.07 g/mol
LogP2.33
Rot. Bonds4

About (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 131914535) has the molecular formula C27H34ClFN8O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 CID131914535
Molecular FormulaC27H34ClFN8O4
Molecular Weight589.07 g/mol
Exact Mass588.24
IUPAC Name(13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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
SMILESCCn1cc(Cl)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)n1
InChIInChI=1S/C27H34ClFN8O4/c1-4-36-16-21(28)24(33-36)27(40)35-9-7-19-15-37(34-32-19)11-12-41-23-6-5-18(29)14-20(23)25(38)31-22(13-17(2)3)26(39)30-8-10-35/h5-6,14-17,22H,4,7-13H2,1-3H3,(H,30,39)(H,31,38)/t22-/m1/s1
InChIKeyZDEWXWDOKQLLCO-JOCHJYFZSA-N
XLogP2.33
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.07
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 131914535) is (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 CCn1cc(Cl)c(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)n1.
What is the InChIKey of (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 ZDEWXWDOKQLLCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34ClFN8O4/c1-4-36-16-21(28)24(33-36)27(40)35-9-7-19-15-37(34-32-19)11-12-41-23-6-5-18(29)14-20(23)25(38)31-22(13-17(2)3)26(39)30-8-10-35/h5-6,14-17,22H,4,7-13H2,1-3H3,(H,30,39)(H,31,38)/t22-/m1/s1.
What are the key properties of (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 589.07 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-(4-chloro-1-ethylpyrazole-3-carbonyl)-8-fluoro-13-(2-methylpropyl)-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 131914535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).