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

C23H21N3O3 — CID 51474632

IUPAC3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCCOc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@H]21
InChIInChI=1S/C23H21N3O3/c1-2-28-21-8-4-7-18-20-14-19(16-5-3-6-17(27)13-16)25-26(20)23(29-22(18)21)15-9-11-24-12-10-15/h3-13,20,23,27H,2,14H2,1H3/t20-,23+/m1/s1
InChIKeySPWLJJVRGBVSOT-OFNKIYASSA-N
MW387.44 g/mol
LogP4.43
Rot. Bonds4

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

3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 51474632) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID51474632
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCCOc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@H]21
InChIInChI=1S/C23H21N3O3/c1-2-28-21-8-4-7-18-20-14-19(16-5-3-6-17(27)13-16)25-26(20)23(29-22(18)21)15-9-11-24-12-10-15/h3-13,20,23,27H,2,14H2,1H3/t20-,23+/m1/s1
InChIKeySPWLJJVRGBVSOT-OFNKIYASSA-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

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Related Compounds

3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474634
3-[(5R,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 41410880
3-[7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 18585252
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
7-ethoxy-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5183782
(5S,10bR)-7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92976338
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
(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
methyl 4-[(5S,10bS)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 99735109
(5S,10bS)-5-(3-chlorophenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735084
(5R,10bR)-7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410668
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 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) is 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is CCOc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cccc(O)c3)C[C@H]21.
What is the InChIKey of 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is SPWLJJVRGBVSOT-OFNKIYASSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-28-21-8-4-7-18-20-14-19(16-5-3-6-17(27)13-16)25-26(20)23(29-22(18)21)15-9-11-24-12-10-15/h3-13,20,23,27H,2,14H2,1H3/t20-,23+/m1/s1.
What are the key properties of 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-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 3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 51474632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).