2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C23H21N3O3 — CID 136792359

IUPAC2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cc(C)ccc3O)C[C@@H]21
InChIInChI=1S/C23H21N3O3/c1-14-9-10-20(27)16(12-14)18-13-19-15-6-5-8-21(28-2)22(15)29-23(26(19)25-18)17-7-3-4-11-24-17/h3-12,19,23,27H,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyNFYACXHBDUDVSM-CVDCTZTESA-N
MW387.44 g/mol
LogP4.35
Rot. Bonds3

About 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136792359) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
PubChem CID136792359
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cc(C)ccc3O)C[C@@H]21
InChIInChI=1S/C23H21N3O3/c1-14-9-10-20(27)16(12-14)18-13-19-15-6-5-8-21(28-2)22(15)29-23(26(19)25-18)17-7-3-4-11-24-17/h3-12,19,23,27H,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyNFYACXHBDUDVSM-CVDCTZTESA-N
XLogP4.35
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.35
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-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
2-methoxy-4-(7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135760537
2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878077
2-[(5S,10bR)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878066
2-[(5S,10bS)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857089
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878070
2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135901381
2-[5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135760521
2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901372
2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878009
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The IUPAC name of 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136792359) is 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The canonical SMILES for 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cc(C)ccc3O)C[C@@H]21.
What is the InChIKey of 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The InChIKey is NFYACXHBDUDVSM-CVDCTZTESA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14-9-10-20(27)16(12-14)18-13-19-15-6-5-8-21(28-2)22(15)29-23(26(19)25-18)17-7-3-4-11-24-17/h3-12,19,23,27H,13H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 387.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136792359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).