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

C27H28N2O4 — CID 92837728

IUPAC(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-4-31-20-13-10-18(11-14-20)22-17-23-21-8-6-7-9-24(21)33-27(29(23)28-22)19-12-15-25(32-5-2)26(16-19)30-3/h6-16,23,27H,4-5,17H2,1-3H3/t23-,27-/m1/s1
InChIKeyGOSABOAACAQEBL-YIXXDRMTSA-N
MW444.53 g/mol
LogP5.73
Rot. Bonds7

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

(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837728) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837728
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-4-31-20-13-10-18(11-14-20)22-17-23-21-8-6-7-9-24(21)33-27(29(23)28-22)19-12-15-25(32-5-2)26(16-19)30-3/h6-16,23,27H,4-5,17H2,1-3H3/t23-,27-/m1/s1
InChIKeyGOSABOAACAQEBL-YIXXDRMTSA-N
XLogP5.73
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,10bS)-5-(4-butoxy-3-methoxyphenyl)-2-(4-butoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723356
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825418
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497967
(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837663
(5R,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455802
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(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-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456559
(5S,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366916
(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837728) is (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GOSABOAACAQEBL-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-31-20-13-10-18(11-14-20)22-17-23-21-8-6-7-9-24(21)33-27(29(23)28-22)19-12-15-25(32-5-2)26(16-19)30-3/h6-16,23,27H,4-5,17H2,1-3H3/t23-,27-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 444.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).