methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

C26H23FN2O4 — CID 51669051

IUPACmethyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C26H23FN2O4/c1-3-32-23-6-4-5-20-22-15-21(16-11-13-19(27)14-12-16)28-29(22)25(33-24(20)23)17-7-9-18(10-8-17)26(30)31-2/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1
InChIKeyDTFVQLHCRPOFPV-RDGATRHJSA-N
MW446.48 g/mol
LogP5.25
Rot. Bonds5

About methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 51669051) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID51669051
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Namemethyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C26H23FN2O4/c1-3-32-23-6-4-5-20-22-15-21(16-11-13-19(27)14-12-16)28-29(22)25(33-24(20)23)17-7-9-18(10-8-17)26(30)31-2/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1
InChIKeyDTFVQLHCRPOFPV-RDGATRHJSA-N
XLogP5.25
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456670
methyl 4-[(5S,10bS)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 99735109
methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456372
methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456425
5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616886
(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99736878
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51665227
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
methyl 4-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 136878048
(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474590

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (CID 51669051) is methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccc(F)cc3)C[C@H]21.
What is the InChIKey of methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is DTFVQLHCRPOFPV-RDGATRHJSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-32-23-6-4-5-20-22-15-21(16-11-13-19(27)14-12-16)28-29(22)25(33-24(20)23)17-7-9-18(10-8-17)26(30)31-2/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1.
What are the key properties of methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 446.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 51669051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).