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

C26H25FN2O4 — CID 4147372

IUPAC5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1OC(c1ccc(OC)c(OC)c1)N1NC(c3ccc(F)cc3)=CC21
InChIInChI=1S/C26H25FN2O4/c1-4-32-23-7-5-6-19-21-15-20(16-8-11-18(27)12-9-16)28-29(21)26(33-25(19)23)17-10-13-22(30-2)24(14-17)31-3/h5-15,21,26,28H,4H2,1-3H3
InChIKeyCFNZOSLBSRVLQT-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.24
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4147372) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4147372
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1OC(c1ccc(OC)c(OC)c1)N1NC(c3ccc(F)cc3)=CC21
InChIInChI=1S/C26H25FN2O4/c1-4-32-23-7-5-6-19-21-15-20(16-8-11-18(27)12-9-16)28-29(21)26(33-25(19)23)17-10-13-22(30-2)24(14-17)31-3/h5-15,21,26,28H,4H2,1-3H3
InChIKeyCFNZOSLBSRVLQT-UHFFFAOYSA-N
XLogP5.24
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5191018
2-(4-ethoxyphenyl)-7-methoxy-5-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4152409
7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5191016
7-methoxy-2-(4-methoxyphenyl)-5-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4564985
5-(3-fluorophenyl)-7-methoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4088501
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
5-(3-chlorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4147479
(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
9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5101526
(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
9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4088499

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4147372) is 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1OC(c1ccc(OC)c(OC)c1)N1NC(c3ccc(F)cc3)=CC21.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CFNZOSLBSRVLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-4-32-23-7-5-6-19-21-15-20(16-8-11-18(27)12-9-16)28-29(21)26(33-25(19)23)17-10-13-22(30-2)24(14-17)31-3/h5-15,21,26,28H,4H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 448.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4147372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).