2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol

C23H18BrClN2O3 — CID 92837075

IUPAC2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
SMILESCOc1ccc(C2=NN3[C@@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C23H18BrClN2O3/c1-29-16-6-2-13(3-7-16)19-12-20-17-11-15(25)5-9-22(17)30-23(27(20)26-19)18-10-14(24)4-8-21(18)28/h2-11,20,23,28H,12H2,1H3/t20-,23+/m0/s1
InChIKeyUIYHQXLOTCBVOF-NZQKXSOJSA-N
MW485.77 g/mol
LogP6.06
Rot. Bonds3

About 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol

2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol (PubChem CID 92837075) has the molecular formula C23H18BrClN2O3 and a molecular weight of 485.77 g/mol. Its IUPAC name is 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol.

Molecular Properties

Compound Name2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
PubChem CID92837075
Molecular FormulaC23H18BrClN2O3
Molecular Weight485.77 g/mol
Exact Mass484.02
IUPAC Name2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
SMILESCOc1ccc(C2=NN3[C@@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C23H18BrClN2O3/c1-29-16-6-2-13(3-7-16)19-12-20-17-11-15(25)5-9-22(17)30-23(27(20)26-19)18-10-14(24)4-8-21(18)28/h2-11,20,23,28H,12H2,1H3/t20-,23+/m0/s1
InChIKeyUIYHQXLOTCBVOF-NZQKXSOJSA-N
XLogP6.06
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837249
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651
2-[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 124824895
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836977
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741
9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539226

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol?
The IUPAC name of 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol (CID 92837075) is 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol.
What is the SMILES notation for 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol?
The canonical SMILES for 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol is COc1ccc(C2=NN3[C@@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@@H]3C2)cc1.
What is the InChIKey of 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol?
The InChIKey is UIYHQXLOTCBVOF-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H18BrClN2O3/c1-29-16-6-2-13(3-7-16)19-12-20-17-11-15(25)5-9-22(17)30-23(27(20)26-19)18-10-14(24)4-8-21(18)28/h2-11,20,23,28H,12H2,1H3/t20-,23+/m0/s1.
What are the key properties of 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol?
2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol has a molecular weight of 485.77 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol is sourced from PubChem (CID 92837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).