(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20ClFN2O2 — CID 99736878

IUPAC(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C24H20ClFN2O2/c1-2-29-22-9-5-7-18-21-14-20(15-10-12-16(26)13-11-15)27-28(21)24(30-23(18)22)17-6-3-4-8-19(17)25/h3-13,21,24H,2,14H2,1H3/t21-,24-/m0/s1
InChIKeyJTEQEMVOLOOFEG-URXFXBBRSA-N
MW422.89 g/mol
LogP6.12
Rot. Bonds4

About (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 99736878) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID99736878
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C24H20ClFN2O2/c1-2-29-22-9-5-7-18-21-14-20(15-10-12-16(26)13-11-15)27-28(21)24(30-23(18)22)17-6-3-4-8-19(17)25/h3-13,21,24H,2,14H2,1H3/t21-,24-/m0/s1
InChIKeyJTEQEMVOLOOFEG-URXFXBBRSA-N
XLogP6.12
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616886
(5R,10bR)-5-(2-chlorophenyl)-7-ethoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92697365
5-(2-chlorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616954
methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 51669051
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474590
(5R,10bS)-7-ethoxy-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410721
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-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 99736878) is (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JTEQEMVOLOOFEG-URXFXBBRSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c1-2-29-22-9-5-7-18-21-14-20(15-10-12-16(26)13-11-15)27-28(21)24(30-23(18)22)17-6-3-4-8-19(17)25/h3-13,21,24H,2,14H2,1H3/t21-,24-/m0/s1.
What are the key properties of (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.89 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 99736878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).