1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one

C23H27FN6O3 — CID 165378226

IUPAC1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one
SMILESCCN1CC(Cn2cc(-c3nn(-c4cnc(OC)c(F)c4)c4c3CCOCC4)cn2)CC1=O
InChIInChI=1S/C23H27FN6O3/c1-3-28-12-15(8-21(28)31)13-29-14-16(10-26-29)22-18-4-6-33-7-5-20(18)30(27-22)17-9-19(24)23(32-2)25-11-17/h9-11,14-15H,3-8,12-13H2,1-2H3
InChIKeyHHCYNXNVFZNKEJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.26
Rot. Bonds6

About 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one

1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 165378226) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID165378226
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one
SMILESCCN1CC(Cn2cc(-c3nn(-c4cnc(OC)c(F)c4)c4c3CCOCC4)cn2)CC1=O
InChIInChI=1S/C23H27FN6O3/c1-3-28-12-15(8-21(28)31)13-29-14-16(10-26-29)22-18-4-6-33-7-5-20(18)30(27-22)17-9-19(24)23(32-2)25-11-17/h9-11,14-15H,3-8,12-13H2,1-2H3
InChIKeyHHCYNXNVFZNKEJ-UHFFFAOYSA-N
XLogP2.26
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one (CID 165378226) is 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one is CCN1CC(Cn2cc(-c3nn(-c4cnc(OC)c(F)c4)c4c3CCOCC4)cn2)CC1=O.
What is the InChIKey of 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is HHCYNXNVFZNKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-3-28-12-15(8-21(28)31)13-29-14-16(10-26-29)22-18-4-6-33-7-5-20(18)30(27-22)17-9-19(24)23(32-2)25-11-17/h9-11,14-15H,3-8,12-13H2,1-2H3.
What are the key properties of 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one?
1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 454.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-[1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 165378226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).