(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H26N2O5 — CID 99735102

IUPAC(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21
InChIInChI=1S/C25H26N2O5/c1-5-30-22-8-6-7-17-19-14-18(20-11-9-15(2)31-20)26-27(19)25(32-24(17)22)16-10-12-21(28-3)23(13-16)29-4/h6-13,19,25H,5,14H2,1-4H3/t19-,25-/m0/s1
InChIKeyFJGWBBGQOFPIDQ-DFBJGRDBSA-N
MW434.49 g/mol
LogP5.25
Rot. Bonds6

About (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 99735102) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID99735102
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21
InChIInChI=1S/C25H26N2O5/c1-5-30-22-8-6-7-17-19-14-18(20-11-9-15(2)31-20)26-27(19)25(32-24(17)22)16-10-12-21(28-3)23(13-16)29-4/h6-13,19,25H,5,14H2,1-4H3/t19-,25-/m0/s1
InChIKeyFJGWBBGQOFPIDQ-DFBJGRDBSA-N
XLogP5.25
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456559
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124828696
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6984263
(5S,10bR)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51448968
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 135686201
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51665227
(5S,10bS)-2-(4-ethoxyphenyl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769289
(5R,10bS)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496891

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 99735102) is (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21.
What is the InChIKey of (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FJGWBBGQOFPIDQ-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-30-22-8-6-7-17-19-14-18(20-11-9-15(2)31-20)26-27(19)25(32-24(17)22)16-10-12-21(28-3)23(13-16)29-4/h6-13,19,25H,5,14H2,1-4H3/t19-,25-/m0/s1.
What are the key properties of (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 434.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 99735102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).