(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H24F2N2O3 — CID 42455843

IUPAC(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-3-31-18-11-8-16(9-12-18)22-15-23-19-6-5-7-24(32-4-2)25(19)33-26(30(23)29-22)17-10-13-20(27)21(28)14-17/h5-14,23,26H,3-4,15H2,1-2H3/t23-,26-/m1/s1
InChIKeySTTLOFLPZUTTGM-ZEQKJWHPSA-N
MW450.49 g/mol
LogP6.00
Rot. Bonds6

About (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42455843) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42455843
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-3-31-18-11-8-16(9-12-18)22-15-23-19-6-5-7-24(32-4-2)25(19)33-26(30(23)29-22)17-10-13-20(27)21(28)14-17/h5-14,23,26H,3-4,15H2,1-2H3/t23-,26-/m1/s1
InChIKeySTTLOFLPZUTTGM-ZEQKJWHPSA-N
XLogP6.00
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405944
(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
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
(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,10bS)-7-ethoxy-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410721
(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
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
5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616886

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42455843) is (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OCC)c2O[C@@H]3c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is STTLOFLPZUTTGM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-3-31-18-11-8-16(9-12-18)22-15-23-19-6-5-7-24(32-4-2)25(19)33-26(30(23)29-22)17-10-13-20(27)21(28)14-17/h5-14,23,26H,3-4,15H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 450.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42455843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).