(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C25H19BrClN3O2 — CID 42422526

IUPAC(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCCc1ccc2c(c1)[C@@]1(Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2
InChIInChI=1S/C25H19BrClN3O2/c1-2-14-3-9-20-19(11-14)25(24(31)28-20)30-22(18-12-17(27)8-10-23(18)32-25)13-21(29-30)15-4-6-16(26)7-5-15/h3-12,22H,2,13H2,1H3,(H,28,31)/t22-,25-/m1/s1
InChIKeyHWJFLFJDKZCDNV-RCZVLFRGSA-N
MW508.80 g/mol
LogP6.01
Rot. Bonds2

About (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 42422526) has the molecular formula C25H19BrClN3O2 and a molecular weight of 508.80 g/mol. Its IUPAC name is (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID42422526
Molecular FormulaC25H19BrClN3O2
Molecular Weight508.80 g/mol
Exact Mass507.03
IUPAC Name(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCCc1ccc2c(c1)[C@@]1(Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2
InChIInChI=1S/C25H19BrClN3O2/c1-2-14-3-9-20-19(11-14)25(24(31)28-20)30-22(18-12-17(27)8-10-23(18)32-25)13-21(29-30)15-4-6-16(26)7-5-15/h3-12,22H,2,13H2,1H3,(H,28,31)/t22-,25-/m1/s1
InChIKeyHWJFLFJDKZCDNV-RCZVLFRGSA-N
XLogP6.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-5'-ethyl-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422514
(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)-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
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)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422413
(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)-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-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7902576
(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

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (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) is (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is CCc1ccc2c(c1)[C@@]1(Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN31)C(=O)N2.
What is the InChIKey of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is HWJFLFJDKZCDNV-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H19BrClN3O2/c1-2-14-3-9-20-19(11-14)25(24(31)28-20)30-22(18-12-17(27)8-10-23(18)32-25)13-21(29-30)15-4-6-16(26)7-5-15/h3-12,22H,2,13H2,1H3,(H,28,31)/t22-,25-/m1/s1.
What are the key properties of (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 508.80 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 42422526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).