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

C23H21N3O3 — CID 135901372

IUPAC2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCCOc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C23H21N3O3/c1-2-28-21-12-7-9-16-19-14-18(15-8-3-4-11-20(15)27)25-26(19)23(29-22(16)21)17-10-5-6-13-24-17/h3-13,19,23,27H,2,14H2,1H3/t19-,23-/m1/s1
InChIKeyPQCBAEKHVSITLM-AUSIDOKSSA-N
MW387.44 g/mol
LogP4.43
Rot. Bonds4

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

2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 135901372) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID135901372
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCCOc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C23H21N3O3/c1-2-28-21-12-7-9-16-19-14-18(15-8-3-4-11-20(15)27)25-26(19)23(29-22(16)21)17-10-5-6-13-24-17/h3-13,19,23,27H,2,14H2,1H3/t19-,23-/m1/s1
InChIKeyPQCBAEKHVSITLM-AUSIDOKSSA-N
XLogP4.43
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 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) is 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-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-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is CCOc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3ccccc3O)C[C@H]21.
What is the InChIKey of 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is PQCBAEKHVSITLM-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-28-21-12-7-9-16-19-14-18(15-8-3-4-11-20(15)27)25-26(19)23(29-22(16)21)17-10-5-6-13-24-17/h3-13,19,23,27H,2,14H2,1H3/t19-,23-/m1/s1.
What are the key properties of 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 387.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 135901372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).