(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

C25H20BrN3O4 — CID 42422496

IUPAC(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
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C25H20BrN3O4/c1-31-16-9-6-14(7-10-16)20-13-21-17-4-3-5-22(32-2)23(17)33-25(29(21)28-20)18-12-15(26)8-11-19(18)27-24(25)30/h3-12,21H,13H2,1-2H3,(H,27,30)/t21-,25-/m0/s1
InChIKeyCPHDFGCXAABXCD-OFVILXPXSA-N
MW506.36 g/mol
LogP4.81
Rot. Bonds3

About (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

(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 (PubChem CID 42422496) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42422496
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC Name(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
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C25H20BrN3O4/c1-31-16-9-6-14(7-10-16)20-13-21-17-4-3-5-22(32-2)23(17)33-25(29(21)28-20)18-12-15(26)8-11-19(18)27-24(25)30/h3-12,21H,13H2,1-2H3,(H,27,30)/t21-,25-/m0/s1
InChIKeyCPHDFGCXAABXCD-OFVILXPXSA-N
XLogP4.81
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,10bS)-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42454150
(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,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
(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
(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,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
(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
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is CPHDFGCXAABXCD-OFVILXPXSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-31-16-9-6-14(7-10-16)20-13-21-17-4-3-5-22(32-2)23(17)33-25(29(21)28-20)18-12-15(26)8-11-19(18)27-24(25)30/h3-12,21H,13H2,1-2H3,(H,27,30)/t21-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42422496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).