(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H26N2O4 — CID 92837855

IUPAC(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(OC)c1OC)O2
InChIInChI=1S/C26H26N2O4/c1-4-31-18-13-14-23-20(15-18)22-16-21(17-9-6-5-7-10-17)27-28(22)26(32-23)19-11-8-12-24(29-2)25(19)30-3/h5-15,22,26H,4,16H2,1-3H3/t22-,26-/m1/s1
InChIKeyYOBSMYXMJKDADT-ATIYNZHBSA-N
MW430.50 g/mol
LogP5.34
Rot. Bonds6

About (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837855) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837855
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(OC)c1OC)O2
InChIInChI=1S/C26H26N2O4/c1-4-31-18-13-14-23-20(15-18)22-16-21(17-9-6-5-7-10-17)27-28(22)26(32-23)19-11-8-12-24(29-2)25(19)30-3/h5-15,22,26H,4,16H2,1-3H3/t22-,26-/m1/s1
InChIKeyYOBSMYXMJKDADT-ATIYNZHBSA-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

5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3799777
(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837663
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837716
4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4621708
(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837865
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
(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,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100822871
(5R,10bR)-2-(3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844614

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837855) is (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(OC)c1OC)O2.
What is the InChIKey of (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YOBSMYXMJKDADT-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-4-31-18-13-14-23-20(15-18)22-16-21(17-9-6-5-7-10-17)27-28(22)26(32-23)19-11-8-12-24(29-2)25(19)30-3/h5-15,22,26H,4,16H2,1-3H3/t22-,26-/m1/s1.
What are the key properties of (5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-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-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).