ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C26H31FN4O6 — CID 71259455

IUPACethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc4c(cc3F)OCCN4)n2n1
InChIInChI=1S/C26H31FN4O6/c1-7-34-24(32)18-13-20-29-14(3)21(23(25(33)35-8-2)37-26(4,5)6)22(31(20)30-18)15-11-17-19(12-16(15)27)36-10-9-28-17/h11-13,23,28H,7-10H2,1-6H3/t23-/m0/s1
InChIKeySGWRSTKOOZXEBS-QHCPKHFHSA-N
MW514.55 g/mol
LogP4.24
Rot. Bonds7

About ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 71259455) has the molecular formula C26H31FN4O6 and a molecular weight of 514.55 g/mol. Its IUPAC name is ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID71259455
Molecular FormulaC26H31FN4O6
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Nameethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc4c(cc3F)OCCN4)n2n1
InChIInChI=1S/C26H31FN4O6/c1-7-34-24(32)18-13-20-29-14(3)21(23(25(33)35-8-2)37-26(4,5)6)22(31(20)30-18)15-11-17-19(12-16(15)27)36-10-9-28-17/h11-13,23,28H,7-10H2,1-6H3/t23-/m0/s1
InChIKeySGWRSTKOOZXEBS-QHCPKHFHSA-N
XLogP4.24
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 71259455) is ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc4c(cc3F)OCCN4)n2n1.
What is the InChIKey of ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SGWRSTKOOZXEBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31FN4O6/c1-7-34-24(32)18-13-20-29-14(3)21(23(25(33)35-8-2)37-26(4,5)6)22(31(20)30-18)15-11-17-19(12-16(15)27)36-10-9-28-17/h11-13,23,28H,7-10H2,1-6H3/t23-/m0/s1.
What are the key properties of ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 71259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).