4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one

C27H30BrFN4O3 — CID 178129316

IUPAC4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one
SMILESCOC(OC)C1CCN(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1
InChIInChI=1S/C27H30BrFN4O3/c1-35-26(36-2)16-10-12-31(13-11-16)21-15-23-22(14-19(21)29)33-20-9-5-8-18(28)24(20)25(34)30-27(33)32(23)17-6-3-4-7-17/h5,8-9,14-17,26H,3-4,6-7,10-13H2,1-2H3
InChIKeyHXHQTTBUMWVUCV-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.65
Rot. Bonds5

About 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one

4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one (PubChem CID 178129316) has the molecular formula C27H30BrFN4O3 and a molecular weight of 557.46 g/mol. Its IUPAC name is 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one
PubChem CID178129316
Molecular FormulaC27H30BrFN4O3
Molecular Weight557.46 g/mol
Exact Mass556.15
IUPAC Name4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one
SMILESCOC(OC)C1CCN(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1
InChIInChI=1S/C27H30BrFN4O3/c1-35-26(36-2)16-10-12-31(13-11-16)21-15-23-22(14-19(21)29)33-20-9-5-8-18(28)24(20)25(34)30-27(33)32(23)17-6-3-4-7-17/h5,8-9,14-17,26H,3-4,6-7,10-13H2,1-2H3
InChIKeyHXHQTTBUMWVUCV-UHFFFAOYSA-N
XLogP5.65
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-methoxybenzimidazolo[1,2-a]quinazolin-5-one
CID 178129478
tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
CID 176629222
1-(4-bromo-7-methyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-4-carbaldehyde
CID 178129421
tert-butyl N-[(1S)-5-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pentyl]carbamate
CID 176629169
1-cyclohexyl-6-[4-(dimethoxymethyl)piperidin-1-yl]benzimidazol-2-amine
CID 178129415
tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate
CID 176629086
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
CID 178129301
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
(2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 178080433
2-bromo-1-cyclobutyl-4-fluorobenzimidazole
CID 84808519
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one?
The IUPAC name of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one (CID 178129316) is 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one is COC(OC)C1CCN(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1.
What is the InChIKey of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one?
The InChIKey is HXHQTTBUMWVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN4O3/c1-35-26(36-2)16-10-12-31(13-11-16)21-15-23-22(14-19(21)29)33-20-9-5-8-18(28)24(20)25(34)30-27(33)32(23)17-6-3-4-7-17/h5,8-9,14-17,26H,3-4,6-7,10-13H2,1-2H3.
What are the key properties of 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one?
4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one has a molecular weight of 557.46 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-cyclopentyl-9-[4-(dimethoxymethyl)piperidin-1-yl]-10-fluorobenzimidazolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 178129316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).