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

C25H23BrN2O3 — CID 51665227

IUPAC(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@H]21
InChIInChI=1S/C25H23BrN2O3/c1-3-30-23-6-4-5-20-22-15-21(16-7-11-18(26)12-8-16)27-28(22)25(31-24(20)23)17-9-13-19(29-2)14-10-17/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1
InChIKeyBXKPIIPQLXVSKD-RDGATRHJSA-N
MW479.37 g/mol
LogP6.10
Rot. Bonds5

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

(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51665227) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51665227
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Name(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@H]21
InChIInChI=1S/C25H23BrN2O3/c1-3-30-23-6-4-5-20-22-15-21(16-7-11-18(26)12-8-16)27-28(22)25(31-24(20)23)17-9-13-19(29-2)14-10-17/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1
InChIKeyBXKPIIPQLXVSKD-RDGATRHJSA-N
XLogP6.10
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
(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-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
(5R,10bR)-5-(2-chlorophenyl)-7-ethoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92697365
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(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,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051830
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(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
(5S,10bR)-7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92976338
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51665227) is (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@H]21.
What is the InChIKey of (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BXKPIIPQLXVSKD-RDGATRHJSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-3-30-23-6-4-5-20-22-15-21(16-7-11-18(26)12-8-16)27-28(22)25(31-24(20)23)17-9-13-19(29-2)14-10-17/h4-14,22,25H,3,15H2,1-2H3/t22-,25+/m1/s1.
What are the key properties of (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 479.37 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51665227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).