methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

C24H22N2O5 — CID 42456425

IUPACmethyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccco3)C[C@@H]21
InChIInChI=1S/C24H22N2O5/c1-3-29-21-7-4-6-17-19-14-18(20-8-5-13-30-20)25-26(19)23(31-22(17)21)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23+/m0/s1
InChIKeyNSHDOYBCZMSNMP-WMZHIEFXSA-N
MW418.45 g/mol
LogP4.71
Rot. Bonds5

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

methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 42456425) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID42456425
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccco3)C[C@@H]21
InChIInChI=1S/C24H22N2O5/c1-3-29-21-7-4-6-17-19-14-18(20-8-5-13-30-20)25-26(19)23(31-22(17)21)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23+/m0/s1
InChIKeyNSHDOYBCZMSNMP-WMZHIEFXSA-N
XLogP4.71
TPSA73.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-[(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-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 136878048
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
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
2-(furan-2-yl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4612137
(5R,10bR)-2-(furan-2-yl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41301684
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51665227
(5S,10bR)-7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92976338
[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
CID 98158312
6-[(5R,10bR)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40838030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-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(c3ccco3)C[C@@H]21.
What is the InChIKey of methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is NSHDOYBCZMSNMP-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-29-21-7-4-6-17-19-14-18(20-8-5-13-30-20)25-26(19)23(31-22(17)21)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 42456425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).