(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21FN2O2 — CID 7232542

IUPAC(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2O2/c1-2-28-19-13-9-16(10-14-19)21-15-22-20-5-3-4-6-23(20)29-24(27(22)26-21)17-7-11-18(25)12-8-17/h3-14,22,24H,2,15H2,1H3/t22-,24+/m1/s1
InChIKeySRRCRVCMDTXHRV-VWNXMTODSA-N
MW388.44 g/mol
LogP5.47
Rot. Bonds4

About (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7232542) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7232542
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2O2/c1-2-28-19-13-9-16(10-14-19)21-15-22-20-5-3-4-6-23(20)29-24(27(22)26-21)17-7-11-18(25)12-8-17/h3-14,22,24H,2,15H2,1H3/t22-,24+/m1/s1
InChIKeySRRCRVCMDTXHRV-VWNXMTODSA-N
XLogP5.47
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497967
(5S,10bS)-2-(4-fluorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916147
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454646
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454645
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572
(5S,10bS)-2-(4-ethoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407274
(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769078
9-chloro-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3775432

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7232542) is (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SRRCRVCMDTXHRV-VWNXMTODSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-2-28-19-13-9-16(10-14-19)21-15-22-20-5-3-4-6-23(20)29-24(27(22)26-21)17-7-11-18(25)12-8-17/h3-14,22,24H,2,15H2,1H3/t22-,24+/m1/s1.
What are the key properties of (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 388.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7232542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).