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

C23H20N2O4 — CID 6985319

IUPACmethyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1
InChIInChI=1S/C23H20N2O4/c1-14-7-12-21(28-14)18-13-19-17-5-3-4-6-20(17)29-22(25(19)24-18)15-8-10-16(11-9-15)23(26)27-2/h3-12,19,22H,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyKKXRNXMJXBUPIB-UGKGYDQZSA-N
MW388.42 g/mol
LogP4.62
Rot. Bonds3

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

methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 6985319) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID6985319
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1
InChIInChI=1S/C23H20N2O4/c1-14-7-12-21(28-14)18-13-19-17-5-3-4-6-20(17)29-22(25(19)24-18)15-8-10-16(11-9-15)23(26)27-2/h3-12,19,22H,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyKKXRNXMJXBUPIB-UGKGYDQZSA-N
XLogP4.62
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate with MolForge

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Related Compounds

2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3812377
5-(4-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5099721
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6984263
[4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
CID 41070637
[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate
CID 3746238
[4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 124769003
[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
CID 5193221
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,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906945
(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499198
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
9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3736271

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (CID 6985319) is methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)o4)=NN32)cc1.
What is the InChIKey of methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is KKXRNXMJXBUPIB-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-14-7-12-21(28-14)18-13-19-17-5-3-4-6-20(17)29-22(25(19)24-18)15-8-10-16(11-9-15)23(26)27-2/h3-12,19,22H,13H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[(5S,10bS)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 4.62, 3 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-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 6985319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).