2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one

C20H16FN3O2 — CID 146233041

IUPAC2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one
SMILESCOc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(F)c1
InChIInChI=1S/C20H16FN3O2/c1-24(2)20-22-17-12-6-4-5-7-13(12)19(25)16(18(17)23-20)14-9-8-11(26-3)10-15(14)21/h4-10H,1-3H3
InChIKeyILHNMPUZQXTOQV-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.16
Rot. Bonds2

About 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one (PubChem CID 146233041) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one
PubChem CID146233041
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one
SMILESCOc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(F)c1
InChIInChI=1S/C20H16FN3O2/c1-24(2)20-22-17-12-6-4-5-7-13(12)19(25)16(18(17)23-20)14-9-8-11(26-3)10-15(14)21/h4-10H,1-3H3
InChIKeyILHNMPUZQXTOQV-UHFFFAOYSA-N
XLogP3.16
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-methoxyphenyl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
CID 134524171
2-[(dimethylamino)methyl]-4-(4-methoxy-2-methylphenyl)benzo[e]benzimidazol-5-one
CID 166804010
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
CID 134536707
3-(2-fluoro-4-methoxyphenyl)-2-methylpyridine
CID 118448916
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451
5-fluoro-2-(2-fluoro-4-methoxyphenyl)pyridine
CID 70819002
[4-(2-fluoro-4-methoxyphenyl)phenyl]methanamine
CID 61034326
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
N-[[2-(2-fluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 81303969
7-(2-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169422652

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one (CID 146233041) is 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one is COc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(F)c1.
What is the InChIKey of 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one?
The InChIKey is ILHNMPUZQXTOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-24(2)20-22-17-12-6-4-5-7-13(12)19(25)16(18(17)23-20)14-9-8-11(26-3)10-15(14)21/h4-10H,1-3H3.
What are the key properties of 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one has a molecular weight of 349.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-(2-fluoro-4-methoxyphenyl)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 146233041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).