N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C20H20FN5O3 — CID 166287053

IUPACN-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)Nc3cc4c(cc3F)NC(=O)CO4)c(C)n2n1
InChIInChI=1S/C20H20FN5O3/c1-10-6-18-22-11(2)13(12(3)26(18)25-10)4-5-19(27)23-15-8-17-16(7-14(15)21)24-20(28)9-29-17/h6-8H,4-5,9H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyUBAHQNFYBSVKNY-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.70
Rot. Bonds4

About N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 166287053) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID166287053
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)Nc3cc4c(cc3F)NC(=O)CO4)c(C)n2n1
InChIInChI=1S/C20H20FN5O3/c1-10-6-18-22-11(2)13(12(3)26(18)25-10)4-5-19(27)23-15-8-17-16(7-14(15)21)24-20(28)9-29-17/h6-8H,4-5,9H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyUBAHQNFYBSVKNY-UHFFFAOYSA-N
XLogP2.70
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 166287053) is N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1cc2nc(C)c(CCC(=O)Nc3cc4c(cc3F)NC(=O)CO4)c(C)n2n1.
What is the InChIKey of N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is UBAHQNFYBSVKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-10-6-18-22-11(2)13(12(3)26(18)25-10)4-5-19(27)23-15-8-17-16(7-14(15)21)24-20(28)9-29-17/h6-8H,4-5,9H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 397.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 166287053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).