8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C29H27FN6O4 — CID 142585007

IUPAC8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(-n5ccncc5=O)cc4F)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C29H27FN6O4/c1-40-25-15-21(2-4-22(25)19-16-32-33-17-19)36-12-8-29(28(36)39)6-10-34(11-7-29)27(38)23-5-3-20(14-24(23)30)35-13-9-31-18-26(35)37/h2-5,9,13-18H,6-8,10-12H2,1H3,(H,32,33)
InChIKeyLMFPJHNZTPOJBA-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.43
Rot. Bonds5

About 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585007) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585007
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(-n5ccncc5=O)cc4F)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C29H27FN6O4/c1-40-25-15-21(2-4-22(25)19-16-32-33-17-19)36-12-8-29(28(36)39)6-10-34(11-7-29)27(38)23-5-3-20(14-24(23)30)35-13-9-31-18-26(35)37/h2-5,9,13-18H,6-8,10-12H2,1H3,(H,32,33)
InChIKeyLMFPJHNZTPOJBA-UHFFFAOYSA-N
XLogP3.43
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 142585007) is 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(-n5ccncc5=O)cc4F)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LMFPJHNZTPOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-40-25-15-21(2-4-22(25)19-16-32-33-17-19)36-12-8-29(28(36)39)6-10-34(11-7-29)27(38)23-5-3-20(14-24(23)30)35-13-9-31-18-26(35)37/h2-5,9,13-18H,6-8,10-12H2,1H3,(H,32,33).
What are the key properties of 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 542.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(2-oxopyrazin-1-yl)benzoyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).