(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H28N2O5 — CID 124828696

IUPAC(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-5-33-19-12-9-17(10-13-19)21-16-22-20-7-6-8-24(31-3)26(20)34-27(29(22)28-21)18-11-14-23(30-2)25(15-18)32-4/h6-15,22,27H,5,16H2,1-4H3/t22-,27-/m0/s1
InChIKeyWDYTUKUDRYHNLV-CUNXSJBXSA-N
MW460.53 g/mol
LogP5.35
Rot. Bonds7

About (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124828696) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124828696
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-5-33-19-12-9-17(10-13-19)21-16-22-20-7-6-8-24(31-3)26(20)34-27(29(22)28-21)18-11-14-23(30-2)25(15-18)32-4/h6-15,22,27H,5,16H2,1-4H3/t22-,27-/m0/s1
InChIKeyWDYTUKUDRYHNLV-CUNXSJBXSA-N
XLogP5.35
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
(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
(5R,10bS)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496891
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
(5S,10bR)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51448968
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735102
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
7-methoxy-5-(3-methoxy-4-phenylmethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3842591
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124828696) is (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WDYTUKUDRYHNLV-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-5-33-19-12-9-17(10-13-19)21-16-22-20-7-6-8-24(31-3)26(20)34-27(29(22)28-21)18-11-14-23(30-2)25(15-18)32-4/h6-15,22,27H,5,16H2,1-4H3/t22-,27-/m0/s1.
What are the key properties of (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 460.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124828696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).