(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H14Cl2F2N2O — CID 98769072

IUPAC(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C22H14Cl2F2N2O/c23-13-3-8-21-17(9-13)20-11-19(12-1-4-14(25)5-2-12)27-28(20)22(29-21)16-10-15(26)6-7-18(16)24/h1-10,20,22H,11H2/t20-,22+/m1/s1
InChIKeyWHKFWYWQPHNMPH-IRLDBZIGSA-N
MW431.27 g/mol
LogP6.51
Rot. Bonds2

About (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98769072) has the molecular formula C22H14Cl2F2N2O and a molecular weight of 431.27 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98769072
Molecular FormulaC22H14Cl2F2N2O
Molecular Weight431.27 g/mol
Exact Mass430.05
IUPAC Name(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C22H14Cl2F2N2O/c23-13-3-8-21-17(9-13)20-11-19(12-1-4-14(25)5-2-12)27-28(20)22(29-21)16-10-15(26)6-7-18(16)24/h1-10,20,22H,11H2/t20-,22+/m1/s1
InChIKeyWHKFWYWQPHNMPH-IRLDBZIGSA-N
XLogP6.51
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741
9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539226
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131207
5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539242
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4158122
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183
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)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98769072) is (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(F)ccc2Cl)cc1.
What is the InChIKey of (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WHKFWYWQPHNMPH-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2O/c23-13-3-8-21-17(9-13)20-11-19(12-1-4-14(25)5-2-12)27-28(20)22(29-21)16-10-15(26)6-7-18(16)24/h1-10,20,22H,11H2/t20-,22+/m1/s1.
What are the key properties of (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 431.27 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98769072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).