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

C26H26N2O4 — CID 42456450

IUPAC(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1
InChIInChI=1S/C26H26N2O4/c1-4-31-20-14-10-18(11-15-20)26-28-23(21-6-5-7-24(30-3)25(21)32-26)16-22(27-28)17-8-12-19(29-2)13-9-17/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyQNRORTJHDPKVDY-ZEQKJWHPSA-N
MW430.50 g/mol
LogP5.34
Rot. Bonds6

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

(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42456450) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42456450
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1
InChIInChI=1S/C26H26N2O4/c1-4-31-20-14-10-18(11-15-20)26-28-23(21-6-5-7-24(30-3)25(21)32-26)16-22(27-28)17-8-12-19(29-2)13-9-17/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyQNRORTJHDPKVDY-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-(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
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
(5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051830
(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
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51665227
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
(5R,10bS)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496891
(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

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42456450) is (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1.
What is the InChIKey of (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QNRORTJHDPKVDY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-4-31-20-14-10-18(11-15-20)26-28-23(21-6-5-7-24(30-3)25(21)32-26)16-22(27-28)17-8-12-19(29-2)13-9-17/h5-15,23,26H,4,16H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-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-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42456450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).