(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H23BrN2O4 — CID 92837627

IUPAC(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1
InChIInChI=1S/C25H23BrN2O4/c1-29-17-6-4-5-15(11-17)21-14-22-20-12-16(26)7-10-23(20)32-25(28(22)27-21)19-9-8-18(30-2)13-24(19)31-3/h4-13,22,25H,14H2,1-3H3/t22-,25-/m1/s1
InChIKeyWXHJGGUGWWLJGP-RCZVLFRGSA-N
MW495.37 g/mol
LogP5.72
Rot. Bonds5

About (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837627) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837627
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1
InChIInChI=1S/C25H23BrN2O4/c1-29-17-6-4-5-15(11-17)21-14-22-20-12-16(26)7-10-23(20)32-25(28(22)27-21)19-9-8-18(30-2)13-24(19)31-3/h4-13,22,25H,14H2,1-3H3/t22-,25-/m1/s1
InChIKeyWXHJGGUGWWLJGP-RCZVLFRGSA-N
XLogP5.72
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376
9-bromo-5-(2,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3601758
(5R,10bR)-9-bromo-2-(3-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807951
9-bromo-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3634907
(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98356758
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
(5R,10bS)-5-(2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907356
(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124915488
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954584

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837627) is (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1.
What is the InChIKey of (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WXHJGGUGWWLJGP-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-29-17-6-4-5-15(11-17)21-14-22-20-12-16(26)7-10-23(20)32-25(28(22)27-21)19-9-8-18(30-2)13-24(19)31-3/h4-13,22,25H,14H2,1-3H3/t22-,25-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 495.37 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).