methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C18H14FN5O5 — CID 25057678

IUPACmethyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C18H14FN5O5/c1-28-18(27)13-5-12(23-16-10(19)7-21-24(13)16)17(26)20-6-9-2-3-14-11(4-9)22-15(25)8-29-14/h2-5,7H,6,8H2,1H3,(H,20,26)(H,22,25)
InChIKeyXBIXNXVMHFFSOE-UHFFFAOYSA-N
MW399.34 g/mol
LogP0.92
Rot. Bonds4

About methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 25057678) has the molecular formula C18H14FN5O5 and a molecular weight of 399.34 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID25057678
Molecular FormulaC18H14FN5O5
Molecular Weight399.34 g/mol
Exact Mass399.10
IUPAC Namemethyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C18H14FN5O5/c1-28-18(27)13-5-12(23-16-10(19)7-21-24(13)16)17(26)20-6-9-2-3-14-11(4-9)22-15(25)8-29-14/h2-5,7H,6,8H2,1H3,(H,20,26)(H,22,25)
InChIKeyXBIXNXVMHFFSOE-UHFFFAOYSA-N
XLogP0.92
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 25057678) is methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.
What is the InChIKey of methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is XBIXNXVMHFFSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O5/c1-28-18(27)13-5-12(23-16-10(19)7-21-24(13)16)17(26)20-6-9-2-3-14-11(4-9)22-15(25)8-29-14/h2-5,7H,6,8H2,1H3,(H,20,26)(H,22,25).
What are the key properties of methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 399.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 25057678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).