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

C28H30FN7O5 — CID 59460891

IUPAC3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H30FN7O5/c1-30-26(40)28-7-4-27(5-8-28,6-9-28)15-32-25(39)20-11-19(35-23-17(29)13-33-36(20)23)24(38)31-12-16-2-3-21-18(10-16)34-22(37)14-41-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,40)(H,31,38)(H,32,39)(H,34,37)
InChIKeyJEYCNEWPYUNCHZ-UHFFFAOYSA-N
MW563.59 g/mol
LogP1.95
Rot. Bonds7

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

3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460891) has the molecular formula C28H30FN7O5 and a molecular weight of 563.59 g/mol. Its IUPAC name is 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460891
Molecular FormulaC28H30FN7O5
Molecular Weight563.59 g/mol
Exact Mass563.23
IUPAC Name3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H30FN7O5/c1-30-26(40)28-7-4-27(5-8-28,6-9-28)15-32-25(39)20-11-19(35-23-17(29)13-33-36(20)23)24(38)31-12-16-2-3-21-18(10-16)34-22(37)14-41-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,40)(H,31,38)(H,32,39)(H,34,37)
InChIKeyJEYCNEWPYUNCHZ-UHFFFAOYSA-N
XLogP1.95
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-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 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460891) is 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-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 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is JEYCNEWPYUNCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O5/c1-30-26(40)28-7-4-27(5-8-28,6-9-28)15-32-25(39)20-11-19(35-23-17(29)13-33-36(20)23)24(38)31-12-16-2-3-21-18(10-16)34-22(37)14-41-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,40)(H,31,38)(H,32,39)(H,34,37).
What are the key properties of 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 563.59 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).