2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H18N2O3S — CID 135901367

IUPAC2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C21H18N2O3S/c1-25-19-8-4-6-15-17-11-16(14-5-2-3-7-18(14)24)22-23(17)21(26-20(15)19)13-9-10-27-12-13/h2-10,12,17,21,24H,11H2,1H3/t17-,21-/m1/s1
InChIKeyCRLFOUQLXKEVAO-DYESRHJHSA-N
MW378.45 g/mol
LogP4.70
Rot. Bonds3

About 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 135901367) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID135901367
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C21H18N2O3S/c1-25-19-8-4-6-15-17-11-16(14-5-2-3-7-18(14)24)22-23(17)21(26-20(15)19)13-9-10-27-12-13/h2-10,12,17,21,24H,11H2,1H3/t17-,21-/m1/s1
InChIKeyCRLFOUQLXKEVAO-DYESRHJHSA-N
XLogP4.70
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753604
4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135686225
4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135760526
2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878009
2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136857109
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
4-[(5R,10bS)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136878038
4-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136753517
(5S,10bS)-7-methoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100834217
2-[7-methoxy-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760508
2-[(5S,10bR)-7-methoxy-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698660
2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878027

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 135901367) is 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3ccccc3O)C[C@H]21.
What is the InChIKey of 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is CRLFOUQLXKEVAO-DYESRHJHSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-25-19-8-4-6-15-17-11-16(14-5-2-3-7-18(14)24)22-23(17)21(26-20(15)19)13-9-10-27-12-13/h2-10,12,17,21,24H,11H2,1H3/t17-,21-/m1/s1.
What are the key properties of 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 378.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 135901367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).