(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C23H15ClN4O4 — CID 6559302

IUPAC(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2[C@]12Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H15ClN4O4/c24-14-7-5-13(6-8-14)19-12-20-16-11-15(28(30)31)9-10-21(16)32-23(27(20)26-19)17-3-1-2-4-18(17)25-22(23)29/h1-11,20H,12H2,(H,25,29)/t20-,23-/m0/s1
InChIKeyGPRWYOIZBKPXHL-REWPJTCUSA-N
MW446.85 g/mol
LogP4.60
Rot. Bonds2

About (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 6559302) has the molecular formula C23H15ClN4O4 and a molecular weight of 446.85 g/mol. Its IUPAC name is (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID6559302
Molecular FormulaC23H15ClN4O4
Molecular Weight446.85 g/mol
Exact Mass446.08
IUPAC Name(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2[C@]12Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12
InChIInChI=1S/C23H15ClN4O4/c24-14-7-5-13(6-8-14)19-12-20-16-11-15(28(30)31)9-10-21(16)32-23(27(20)26-19)17-3-1-2-4-18(17)25-22(23)29/h1-11,20H,12H2,(H,25,29)/t20-,23-/m0/s1
InChIKeyGPRWYOIZBKPXHL-REWPJTCUSA-N
XLogP4.60
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,10bS)-9-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 40596975
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
(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
(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,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)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643017
(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
9-nitro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 4913546
(5S,10bS)-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 1153462

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 6559302) is (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is O=C1Nc2ccccc2[C@]12Oc1ccc([N+](=O)[O-])cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12.
What is the InChIKey of (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is GPRWYOIZBKPXHL-REWPJTCUSA-N. The full InChI is InChI=1S/C23H15ClN4O4/c24-14-7-5-13(6-8-14)19-12-20-16-11-15(28(30)31)9-10-21(16)32-23(27(20)26-19)17-3-1-2-4-18(17)25-22(23)29/h1-11,20H,12H2,(H,25,29)/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 446.85 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 6559302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).