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

C23H16ClN3O2 — CID 42422413

IUPAC(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H16ClN3O2/c24-15-10-11-18-17(12-15)23(22(28)25-18)27-20(16-8-4-5-9-21(16)29-23)13-19(26-27)14-6-2-1-3-7-14/h1-12,20H,13H2,(H,25,28)/t20-,23-/m0/s1
InChIKeyTVKBVQFIFYBNEC-REWPJTCUSA-N
MW401.85 g/mol
LogP4.69
Rot. Bonds1

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

(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 42422413) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is (5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID42422413
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Name(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Cl)cc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H16ClN3O2/c24-15-10-11-18-17(12-15)23(22(28)25-18)27-20(16-8-4-5-9-21(16)29-23)13-19(26-27)14-6-2-1-3-7-14/h1-12,20H,13H2,(H,25,28)/t20-,23-/m0/s1
InChIKeyTVKBVQFIFYBNEC-REWPJTCUSA-N
XLogP4.69
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5R,10bS)-9-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 40596975
(5R,10bS)-5'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7232001
(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
(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98127515
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(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,10bR)-9-bromo-5'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42418676
(5S,10bS)-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98286127
9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 3799031
(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

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 42422413) is (5S,10bS)-5'-chloro-2-phenylspiro[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-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,10bS)-5'-chloro-2-phenylspiro[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(c3ccccc3)=NN12.
What is the InChIKey of (5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is TVKBVQFIFYBNEC-REWPJTCUSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c24-15-10-11-18-17(12-15)23(22(28)25-18)27-20(16-8-4-5-9-21(16)29-23)13-19(26-27)14-6-2-1-3-7-14/h1-12,20H,13H2,(H,25,28)/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 401.85 g/mol, XLogP of 4.69, 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-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 42422413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).