(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C23H15ClFN3O2 — CID 42422418

IUPAC(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12
InChIInChI=1S/C23H15ClFN3O2/c24-14-7-10-18-17(11-14)23(22(29)26-18)28-20(16-3-1-2-4-21(16)30-23)12-19(27-28)13-5-8-15(25)9-6-13/h1-11,20H,12H2,(H,26,29)/t20-,23-/m0/s1
InChIKeySLVBBLSCBBHIBX-REWPJTCUSA-N
MW419.84 g/mol
LogP4.83
Rot. Bonds1

About (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 42422418) has the molecular formula C23H15ClFN3O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID42422418
Molecular FormulaC23H15ClFN3O2
Molecular Weight419.84 g/mol
Exact Mass419.08
IUPAC Name(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12
InChIInChI=1S/C23H15ClFN3O2/c24-14-7-10-18-17(11-14)23(22(29)26-18)28-20(16-3-1-2-4-21(16)30-23)12-19(27-28)13-5-8-15(25)9-6-13/h1-11,20H,12H2,(H,26,29)/t20-,23-/m0/s1
InChIKeySLVBBLSCBBHIBX-REWPJTCUSA-N
XLogP4.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422413
(5R,10bS)-9-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 40596975
(5S,10bS)-5'-chloro-7-methoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422454
(5R,10bS)-5'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7232001
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(5R,10bR)-5'-ethyl-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422514
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422526
(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98127515
(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 6559302
(5S,10bR)-9-bromo-5'-chloro-2-(3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42335693
(5R,10bS)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 7232608
(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 1177464

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 42422418) is (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is O=C1Nc2ccc(Cl)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccc(F)cc3)=NN12.
What is the InChIKey of (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is SLVBBLSCBBHIBX-REWPJTCUSA-N. The full InChI is InChI=1S/C23H15ClFN3O2/c24-14-7-10-18-17(11-14)23(22(29)26-18)28-20(16-3-1-2-4-21(16)30-23)12-19(27-28)13-5-8-15(25)9-6-13/h1-11,20H,12H2,(H,26,29)/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 419.84 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 42422418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).