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

C25H21FN2O4 — CID 42456670

IUPACmethyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1
InChIInChI=1S/C25H21FN2O4/c1-30-22-5-3-4-19-21-14-20(15-10-12-18(26)13-11-15)27-28(21)24(32-23(19)22)16-6-8-17(9-7-16)25(29)31-2/h3-13,21,24H,14H2,1-2H3/t21-,24-/m0/s1
InChIKeyCZGKORXWHBAQKP-URXFXBBRSA-N
MW432.45 g/mol
LogP4.86
Rot. Bonds4

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

methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 42456670) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID42456670
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Namemethyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1
InChIInChI=1S/C25H21FN2O4/c1-30-22-5-3-4-19-21-14-20(15-10-12-18(26)13-11-15)27-28(21)24(32-23(19)22)16-6-8-17(9-7-16)25(29)31-2/h3-13,21,24H,14H2,1-2H3/t21-,24-/m0/s1
InChIKeyCZGKORXWHBAQKP-URXFXBBRSA-N
XLogP4.86
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
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
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955
(5S,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
methyl 4-[(5R,10bS)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456945
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1.
What is the InChIKey of methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is CZGKORXWHBAQKP-URXFXBBRSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-30-22-5-3-4-19-21-14-20(15-10-12-18(26)13-11-15)27-28(21)24(32-23(19)22)16-6-8-17(9-7-16)25(29)31-2/h3-13,21,24H,14H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 432.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 42456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).