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

C23H20ClN3O3 — CID 136792374

IUPAC2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCCOc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
InChIInChI=1S/C23H20ClN3O3/c1-2-29-21-7-3-6-16-19-12-18(17-11-15(24)8-9-20(17)28)26-27(19)23(30-22(16)21)14-5-4-10-25-13-14/h3-11,13,19,23,28H,2,12H2,1H3/t19-,23-/m0/s1
InChIKeySCMJVIXUSKAJOR-CVDCTZTESA-N
MW421.88 g/mol
LogP5.08
Rot. Bonds4

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

2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136792374) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
PubChem CID136792374
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCCOc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
InChIInChI=1S/C23H20ClN3O3/c1-2-29-21-7-3-6-16-19-12-18(17-11-15(24)8-9-20(17)28)26-27(19)23(30-22(16)21)14-5-4-10-25-13-14/h3-11,13,19,23,28H,2,12H2,1H3/t19-,23-/m0/s1
InChIKeySCMJVIXUSKAJOR-CVDCTZTESA-N
XLogP5.08
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.08
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-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135901393
(5S,10bS)-5-(3-chlorophenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735084
7-ethoxy-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5183782
(5R,10bR)-7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410668
2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753590
5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136878101
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-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901372
2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136792364
(5S,10bR)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51448968
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474632
(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735118

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The IUPAC name of 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 136792374) is 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is CCOc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21.
What is the InChIKey of 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The InChIKey is SCMJVIXUSKAJOR-CVDCTZTESA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-2-29-21-7-3-6-16-19-12-18(17-11-15(24)8-9-20(17)28)26-27(19)23(30-22(16)21)14-5-4-10-25-13-14/h3-11,13,19,23,28H,2,12H2,1H3/t19-,23-/m0/s1.
What are the key properties of 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 421.88 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 136792374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).