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

C20H21BrFN3O3 — CID 146212283

IUPAC8'-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
SMILESCN1C(=O)C2(CN(C[C@H]3COC(C)(C)O3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C20H21BrFN3O3/c1-19(2)27-8-11(28-19)7-25-9-20(10-25)17-12-4-13(21)14(22)5-15(12)23-6-16(17)24(3)18(20)26/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyNVGOFZLOQCXRMV-NSHDSACASA-N
MW450.31 g/mol
LogP2.82
Rot. Bonds2

About 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

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 (PubChem CID 146212283) has the molecular formula C20H21BrFN3O3 and a molecular weight of 450.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8'-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
PubChem CID146212283
Molecular FormulaC20H21BrFN3O3
Molecular Weight450.31 g/mol
Exact Mass449.08
IUPAC Name8'-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
SMILESCN1C(=O)C2(CN(C[C@H]3COC(C)(C)O3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C20H21BrFN3O3/c1-19(2)27-8-11(28-19)7-25-9-20(10-25)17-12-4-13(21)14(22)5-15(12)23-6-16(17)24(3)18(20)26/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyNVGOFZLOQCXRMV-NSHDSACASA-N
XLogP2.82
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

8'-bromo-7'-fluoro-3'-methylspiro[oxetane-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211674
8'-bromo-3-(ethoxymethyl)-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212590
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
3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211512
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-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
8-bromo-7-fluoro-3'-methoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
CID 146212075
2-(3-bromo-5-fluorophenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imidazole
CID 82562364
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
CID 76809256
6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one
CID 139804678
4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
CID 118167944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2(CN(C[C@H]3COC(C)(C)O3)C2)c2c1cnc1cc(F)c(Br)cc21.
What is the InChIKey of 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?
The InChIKey is NVGOFZLOQCXRMV-NSHDSACASA-N. The full InChI is InChI=1S/C20H21BrFN3O3/c1-19(2)27-8-11(28-19)7-25-9-20(10-25)17-12-4-13(21)14(22)5-15(12)23-6-16(17)24(3)18(20)26/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146212283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).