2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

C19H20N2O3 — CID 136753620

IUPAC2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)21-16(13-6-4-5-7-18(13)24-19)11-15(20-21)14-10-12(23-3)8-9-17(14)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1
InChIKeyAMSWQZHQEOPUDQ-MRXNPFEDSA-N
MW324.38 g/mol
LogP3.68
Rot. Bonds2

About 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 136753620) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
PubChem CID136753620
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)c1
InChIInChI=1S/C19H20N2O3/c1-19(2)21-16(13-6-4-5-7-18(13)24-19)11-15(20-21)14-10-12(23-3)8-9-17(14)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1
InChIKeyAMSWQZHQEOPUDQ-MRXNPFEDSA-N
XLogP3.68
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136753630
2-[(5R,10bR)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753544
2-[(5R,10bR)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878108
(10bS)-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7689663
2-[(5S,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 137241583
2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753592
2-[(5R,10bS)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753549
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7403752
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7403751
2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753452
2-[(5R,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877898

Frequently Asked Questions

What is the IUPAC name of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The IUPAC name of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 136753620) is 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The canonical SMILES for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)c1.
What is the InChIKey of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The InChIKey is AMSWQZHQEOPUDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2)21-16(13-6-4-5-7-18(13)24-19)11-15(20-21)14-10-12(23-3)8-9-17(14)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol has a molecular weight of 324.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 136753620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).