6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one

C26H16Br2ClN3O2 — CID 167313379

IUPAC6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
SMILESCN1CC2C(=O)Oc3c(Br)cc(Br)cc3C2C12c1ccccc1-c1nc3ccc(Cl)cc3nc12
InChIInChI=1S/C26H16Br2ClN3O2/c1-32-11-16-21(15-8-12(27)9-18(28)23(15)34-25(16)33)26(32)17-5-3-2-4-14(17)22-24(26)31-20-10-13(29)6-7-19(20)30-22/h2-10,16,21H,11H2,1H3
InChIKeyNGKPXWLXIUFSJJ-UHFFFAOYSA-N
MW597.69 g/mol
LogP6.30
Rot. Bonds

About 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one

6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one (PubChem CID 167313379) has the molecular formula C26H16Br2ClN3O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one.

Molecular Properties

Compound Name6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
PubChem CID167313379
Molecular FormulaC26H16Br2ClN3O2
Molecular Weight597.69 g/mol
Exact Mass594.93
IUPAC Name6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
SMILESCN1CC2C(=O)Oc3c(Br)cc(Br)cc3C2C12c1ccccc1-c1nc3ccc(Cl)cc3nc12
InChIInChI=1S/C26H16Br2ClN3O2/c1-32-11-16-21(15-8-12(27)9-18(28)23(15)34-25(16)33)26(32)17-5-3-2-4-14(17)22-24(26)31-20-10-13(29)6-7-19(20)30-22/h2-10,16,21H,11H2,1H3
InChIKeyNGKPXWLXIUFSJJ-UHFFFAOYSA-N
XLogP6.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one with MolForge

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Related Compounds

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CID 102456903
CID 102456903
CID 139224819
CID 139224819
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CID 132555016
CID 101429521
CID 101429521
2-(3-chloro-9-phenylfluoren-9-yl)-3-phenylquinoxaline
CID 153407493
2-bromo-8-chlorophenazine
CID 119028483
ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
CID 54597551
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
(1R,12S)-7-chloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene
CID 7831489
CID 102456906
CID 102456906
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The IUPAC name of 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one (CID 167313379) is 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one.
What is the SMILES notation for 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The canonical SMILES for 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one is CN1CC2C(=O)Oc3c(Br)cc(Br)cc3C2C12c1ccccc1-c1nc3ccc(Cl)cc3nc12.
What is the InChIKey of 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The InChIKey is NGKPXWLXIUFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2ClN3O2/c1-32-11-16-21(15-8-12(27)9-18(28)23(15)34-25(16)33)26(32)17-5-3-2-4-14(17)22-24(26)31-20-10-13(29)6-7-19(20)30-22/h2-10,16,21H,11H2,1H3.
What are the key properties of 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one has a molecular weight of 597.69 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-8'-chloro-2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one is sourced from PubChem (CID 167313379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).