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

C26H26N2O4 — CID 92837663

IUPAC(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H26N2O4/c1-4-31-18-11-9-17(10-12-18)22-16-23-20-7-5-6-8-25(20)32-26(28(23)27-22)21-15-19(29-2)13-14-24(21)30-3/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyRPTPQDRMGKSWJG-ZEQKJWHPSA-N
MW430.50 g/mol
LogP5.34
Rot. Bonds6

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

(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837663) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837663
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H26N2O4/c1-4-31-18-11-9-17(10-12-18)22-16-23-20-7-5-6-8-25(20)32-26(28(23)27-22)21-15-19(29-2)13-14-24(21)30-3/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyRPTPQDRMGKSWJG-ZEQKJWHPSA-N
XLogP5.34
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728
(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
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825418
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
(5S,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25322781
5-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3578919
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877897
2-[(5R,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877898
(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837855
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837663) is (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RPTPQDRMGKSWJG-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-4-31-18-11-9-17(10-12-18)22-16-23-20-7-5-6-8-25(20)32-26(28(23)27-22)21-15-19(29-2)13-14-24(21)30-3/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 430.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).