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

C27H28N2O4 — CID 42455708

IUPAC(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@@H]2Oc3c(OCC)cccc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1
InChIInChI=1S/C27H28N2O4/c1-4-31-20-14-12-18(13-15-20)27-29-24(22-10-7-11-25(32-5-2)26(22)33-27)17-23(28-29)19-8-6-9-21(16-19)30-3/h6-16,24,27H,4-5,17H2,1-3H3/t24-,27+/m1/s1
InChIKeyUJYHWDBTVWNJPQ-SQHAQQRYSA-N
MW444.53 g/mol
LogP5.73
Rot. Bonds7

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

(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42455708) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42455708
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@@H]2Oc3c(OCC)cccc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1
InChIInChI=1S/C27H28N2O4/c1-4-31-20-14-12-18(13-15-20)27-29-24(22-10-7-11-25(32-5-2)26(22)33-27)17-23(28-29)19-8-6-9-21(16-19)30-3/h6-16,24,27H,4-5,17H2,1-3H3/t24-,27+/m1/s1
InChIKeyUJYHWDBTVWNJPQ-SQHAQQRYSA-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,10bR)-7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92976338
methyl 4-[(5S,10bS)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 99735109
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
5-(2-chlorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616954
(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)-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
(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,10bS)-2-(4-ethoxyphenyl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769289
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474632
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
(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

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42455708) is (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc([C@@H]2Oc3c(OCC)cccc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1.
What is the InChIKey of (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is UJYHWDBTVWNJPQ-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-31-20-14-12-18(13-15-20)27-29-24(22-10-7-11-25(32-5-2)26(22)33-27)17-23(28-29)19-8-6-9-21(16-19)30-3/h6-16,24,27H,4-5,17H2,1-3H3/t24-,27+/m1/s1.
What are the key properties of (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-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 (5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42455708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).