8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid

C40H35BBr2F2N6O4 — CID 167552120

IUPAC8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid
SMILESCN1C(=O)C2(CN(c3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21.CN1C(=O)C2(CNC2)c2c1cnc1cc(F)c(Br)cc21.OB(O)c1ccccc1.[H][H]
InChIInChI=1S/C20H15BrFN3O.C14H11BrFN3O.C6H7BO2.H2/c1-24-17-9-23-16-8-15(22)14(21)7-13(16)18(17)20(19(24)26)10-25(11-20)12-5-3-2-4-6-12;1-19-11-4-18-10-3-9(16)8(15)2-7(10)12(11)14(13(19)20)5-17-6-14;8-7(9)6-4-2-1-3-5-6;/h2-9H,10-11H2,1H3;2-4,17H,5-6H2,1H3;1-5,8-9H;1H
InChIKeyCNVOKUIVLRQORN-UHFFFAOYSA-N
MW872.37 g/mol
LogP5.44
Rot. Bonds2

About 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid

8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid (PubChem CID 167552120) has the molecular formula C40H35BBr2F2N6O4 and a molecular weight of 872.37 g/mol. Its IUPAC name is 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid.

Molecular Properties

Compound Name8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid
PubChem CID167552120
Molecular FormulaC40H35BBr2F2N6O4
Molecular Weight872.37 g/mol
Exact Mass870.11
IUPAC Name8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid
SMILESCN1C(=O)C2(CN(c3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21.CN1C(=O)C2(CNC2)c2c1cnc1cc(F)c(Br)cc21.OB(O)c1ccccc1.[H][H]
InChIInChI=1S/C20H15BrFN3O.C14H11BrFN3O.C6H7BO2.H2/c1-24-17-9-23-16-8-15(22)14(21)7-13(16)18(17)20(19(24)26)10-25(11-20)12-5-3-2-4-6-12;1-19-11-4-18-10-3-9(16)8(15)2-7(10)12(11)14(13(19)20)5-17-6-14;8-7(9)6-4-2-1-3-5-6;/h2-9H,10-11H2,1H3;2-4,17H,5-6H2,1H3;1-5,8-9H;1H
InChIKeyCNVOKUIVLRQORN-UHFFFAOYSA-N
XLogP5.44
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.37
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid with MolForge

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Related Compounds

8'-bromo-7'-fluoro-3'-methyl-1-pyridin-3-ylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212101
8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212276
8'-bromo-7'-fluoro-3-hydroxy-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211646
8'-bromo-7'-fluoro-3'-methylspiro[oxetane-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211674
3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211512
8'-bromo-7'-fluoro-3'-methyl-1-(1-methylpiperidin-4-yl)spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 165373959
tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate
CID 164973676
8'-bromo-3-(ethoxymethyl)-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212590
8'-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212283
8'-bromo-3',7'-dimethylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212141
N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 146212755
N-[5-[7'-fluoro-1-(3-methoxyphenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 146212041

Frequently Asked Questions

What is the IUPAC name of 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid?
The IUPAC name of 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid (CID 167552120) is 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid.
What is the SMILES notation for 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid?
The canonical SMILES for 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid is CN1C(=O)C2(CN(c3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21.CN1C(=O)C2(CNC2)c2c1cnc1cc(F)c(Br)cc21.OB(O)c1ccccc1.[H][H].
What is the InChIKey of 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid?
The InChIKey is CNVOKUIVLRQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O.C14H11BrFN3O.C6H7BO2.H2/c1-24-17-9-23-16-8-15(22)14(21)7-13(16)18(17)20(19(24)26)10-25(11-20)12-5-3-2-4-6-12;1-19-11-4-18-10-3-9(16)8(15)2-7(10)12(11)14(13(19)20)5-17-6-14;8-7(9)6-4-2-1-3-5-6;/h2-9H,10-11H2,1H3;2-4,17H,5-6H2,1H3;1-5,8-9H;1H.
What are the key properties of 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid?
8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid has a molecular weight of 872.37 g/mol, XLogP of 5.44, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-bromo-7'-fluoro-3'-methyl-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-bromo-7'-fluoro-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one;molecular hydrogen;phenylboronic acid is sourced from PubChem (CID 167552120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).