methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C30H30FN7O5 — CID 59254397

IUPACmethyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C30H30FN7O5/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-34-27(40)22-13-20(36-25-19(31)15-35-38(22)25)26(39)33-14-18-2-3-23-21(12-18)37-11-10-32-24(37)16-43-23/h2-3,10-13,15H,4-9,14,16-17H2,1H3,(H,33,39)(H,34,40)
InChIKeyHFYXJUYYDZECNW-UHFFFAOYSA-N
MW587.61 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59254397) has the molecular formula C30H30FN7O5 and a molecular weight of 587.61 g/mol. Its IUPAC name is methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59254397
Molecular FormulaC30H30FN7O5
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Namemethyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C30H30FN7O5/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-34-27(40)22-13-20(36-25-19(31)15-35-38(22)25)26(39)33-14-18-2-3-23-21(12-18)37-11-10-32-24(37)16-43-23/h2-3,10-13,15H,4-9,14,16-17H2,1H3,(H,33,39)(H,34,40)
InChIKeyHFYXJUYYDZECNW-UHFFFAOYSA-N
XLogP3.12
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59254397) is methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HFYXJUYYDZECNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O5/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-34-27(40)22-13-20(36-25-19(31)15-35-38(22)25)26(39)33-14-18-2-3-23-21(12-18)37-11-10-32-24(37)16-43-23/h2-3,10-13,15H,4-9,14,16-17H2,1H3,(H,33,39)(H,34,40).
What are the key properties of methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 587.61 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59254397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).