7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H29FN6O5 — CID 59462040

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H29FN6O5/c1-16(36)28-7-4-27(5-8-28,6-9-28)15-31-26(39)21-11-20(34-24-18(29)13-32-35(21)24)25(38)30-12-17-2-3-22-19(10-17)33-23(37)14-40-22/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37)
InChIKeyGKGRVTXGNHJTHV-UHFFFAOYSA-N
MW548.58 g/mol
LogP2.79
Rot. Bonds7

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462040) has the molecular formula C28H29FN6O5 and a molecular weight of 548.58 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462040
Molecular FormulaC28H29FN6O5
Molecular Weight548.58 g/mol
Exact Mass548.22
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H29FN6O5/c1-16(36)28-7-4-27(5-8-28,6-9-28)15-31-26(39)21-11-20(34-24-18(29)13-32-35(21)24)25(38)30-12-17-2-3-22-19(10-17)33-23(37)14-40-22/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37)
InChIKeyGKGRVTXGNHJTHV-UHFFFAOYSA-N
XLogP2.79
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462040) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GKGRVTXGNHJTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5/c1-16(36)28-7-4-27(5-8-28,6-9-28)15-31-26(39)21-11-20(34-24-18(29)13-32-35(21)24)25(38)30-12-17-2-3-22-19(10-17)33-23(37)14-40-22/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 548.58 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).