(13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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

C34H41FN8O4 — CID 131908254

IUPAC(13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCNC(=O)[C@@H](CC(C)C)NC(=O)c4cc(F)ccc4OCCn4cc(nn4)CC3)c2)n1
InChIInChI=1S/C34H41FN8O4/c1-22(2)16-30-33(45)36-11-13-41(34(46)26-7-5-6-25(18-26)20-43-24(4)17-23(3)39-43)12-10-28-21-42(40-38-28)14-15-47-31-9-8-27(35)19-29(31)32(44)37-30/h5-9,17-19,21-22,30H,10-16,20H2,1-4H3,(H,36,45)(H,37,44)/t30-/m1/s1
InChIKeyJQEPOFKKHVZULV-SSEXGKCCSA-N
MW644.75 g/mol
LogP3.32
Rot. Bonds5

About (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 131908254) has the molecular formula C34H41FN8O4 and a molecular weight of 644.75 g/mol. Its IUPAC name is (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 CID131908254
Molecular FormulaC34H41FN8O4
Molecular Weight644.75 g/mol
Exact Mass644.32
IUPAC Name(13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCNC(=O)[C@@H](CC(C)C)NC(=O)c4cc(F)ccc4OCCn4cc(nn4)CC3)c2)n1
InChIInChI=1S/C34H41FN8O4/c1-22(2)16-30-33(45)36-11-13-41(34(46)26-7-5-6-25(18-26)20-43-24(4)17-23(3)39-43)12-10-28-21-42(40-38-28)14-15-47-31-9-8-27(35)19-29(31)32(44)37-30/h5-9,17-19,21-22,30H,10-16,20H2,1-4H3,(H,36,45)(H,37,44)/t30-/m1/s1
InChIKeyJQEPOFKKHVZULV-SSEXGKCCSA-N
XLogP3.32
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 131908254) is (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 Cc1cc(C)n(Cc2cccc(C(=O)N3CCNC(=O)[C@@H](CC(C)C)NC(=O)c4cc(F)ccc4OCCn4cc(nn4)CC3)c2)n1.
What is the InChIKey of (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 JQEPOFKKHVZULV-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H41FN8O4/c1-22(2)16-30-33(45)36-11-13-41(34(46)26-7-5-6-25(18-26)20-43-24(4)17-23(3)39-43)12-10-28-21-42(40-38-28)14-15-47-31-9-8-27(35)19-29(31)32(44)37-30/h5-9,17-19,21-22,30H,10-16,20H2,1-4H3,(H,36,45)(H,37,44)/t30-/m1/s1.
What are the key properties of (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 644.75 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-18-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 131908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).