(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H17Cl2FN2O — CID 124783580

IUPAC(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C26H17Cl2FN2O/c27-19-12-21-24-14-23(18-6-5-15-3-1-2-4-17(15)11-18)30-31(24)26(32-25(21)22(28)13-19)16-7-9-20(29)10-8-16/h1-13,24,26H,14H2/t24-,26-/m0/s1
InChIKeyQUOJDPHJOKMGIJ-AHWVRZQESA-N
MW463.34 g/mol
LogP7.53
Rot. Bonds2

About (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124783580) has the molecular formula C26H17Cl2FN2O and a molecular weight of 463.34 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124783580
Molecular FormulaC26H17Cl2FN2O
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C26H17Cl2FN2O/c27-19-12-21-24-14-23(18-6-5-15-3-1-2-4-17(15)11-18)30-31(24)26(32-25(21)22(28)13-19)16-7-9-20(29)10-8-16/h1-13,24,26H,14H2/t24-,26-/m0/s1
InChIKeyQUOJDPHJOKMGIJ-AHWVRZQESA-N
XLogP7.53
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
(5R,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831043
5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4610147
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837067
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11947520
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
(5R,10bS)-7,9-dichloro-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830986
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724055
4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4558196

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124783580) is (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QUOJDPHJOKMGIJ-AHWVRZQESA-N. The full InChI is InChI=1S/C26H17Cl2FN2O/c27-19-12-21-24-14-23(18-6-5-15-3-1-2-4-17(15)11-18)30-31(24)26(32-25(21)22(28)13-19)16-7-9-20(29)10-8-16/h1-13,24,26H,14H2/t24-,26-/m0/s1.
What are the key properties of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 463.34 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124783580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).