(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C23H15Br2N3O2 — CID 98127515

IUPAC(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H15Br2N3O2/c24-14-7-9-21-16(10-14)20-12-19(13-4-2-1-3-5-13)27-28(20)23(30-21)17-11-15(25)6-8-18(17)26-22(23)29/h1-11,20H,12H2,(H,26,29)/t20-,23+/m1/s1
InChIKeyQVFKLDQIYSWSEC-OFNKIYASSA-N
MW525.20 g/mol
LogP5.56
Rot. Bonds1

About (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 98127515) has the molecular formula C23H15Br2N3O2 and a molecular weight of 525.20 g/mol. Its IUPAC name is (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID98127515
Molecular FormulaC23H15Br2N3O2
Molecular Weight525.20 g/mol
Exact Mass522.95
IUPAC Name(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C23H15Br2N3O2/c24-14-7-9-21-16(10-14)20-12-19(13-4-2-1-3-5-13)27-28(20)23(30-21)17-11-15(25)6-8-18(17)26-22(23)29/h1-11,20H,12H2,(H,26,29)/t20-,23+/m1/s1
InChIKeyQVFKLDQIYSWSEC-OFNKIYASSA-N
XLogP5.56
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.20
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-9-bromo-5'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42418676
(5R,10bS)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7902576
(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,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)-5'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7232001
(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,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422418
(5S,10bS)-5'-bromo-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422496
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 98127515) is (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12.
What is the InChIKey of (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is QVFKLDQIYSWSEC-OFNKIYASSA-N. The full InChI is InChI=1S/C23H15Br2N3O2/c24-14-7-9-21-16(10-14)20-12-19(13-4-2-1-3-5-13)27-28(20)23(30-21)17-11-15(25)6-8-18(17)26-22(23)29/h1-11,20H,12H2,(H,26,29)/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 525.20 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 98127515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).