tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate

C29H32BrFN4O3 — CID 176629222

IUPACtert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1
InChIInChI=1S/C29H32BrFN4O3/c1-29(2,3)38-28(37)33-13-11-17(12-14-33)19-15-23-24(16-21(19)31)35-22-10-6-9-20(30)25(22)26(36)32-27(35)34(23)18-7-4-5-8-18/h6,9-10,15-18H,4-5,7-8,11-14H2,1-3H3
InChIKeyOYCPQEPTYBREEY-UHFFFAOYSA-N
MW583.50 g/mol
LogP6.93
Rot. Bonds2

About tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate (PubChem CID 176629222) has the molecular formula C29H32BrFN4O3 and a molecular weight of 583.50 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
PubChem CID176629222
Molecular FormulaC29H32BrFN4O3
Molecular Weight583.50 g/mol
Exact Mass582.16
IUPAC Nametert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1
InChIInChI=1S/C29H32BrFN4O3/c1-29(2,3)38-28(37)33-13-11-17(12-14-33)19-15-23-24(16-21(19)31)35-22-10-6-9-20(30)25(22)26(36)32-27(35)34(23)18-7-4-5-8-18/h6,9-10,15-18H,4-5,7-8,11-14H2,1-3H3
InChIKeyOYCPQEPTYBREEY-UHFFFAOYSA-N
XLogP6.93
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate
CID 176629229
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
CID 178129301
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
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
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760
tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate
CID 172693964
tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155760884
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 176561949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate (CID 176629222) is tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(cc2F)n2c4cccc(Br)c4c(=O)nc2n3C2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate?
The InChIKey is OYCPQEPTYBREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN4O3/c1-29(2,3)38-28(37)33-13-11-17(12-14-33)19-15-23-24(16-21(19)31)35-22-10-6-9-20(30)25(22)26(36)32-27(35)34(23)18-7-4-5-8-18/h6,9-10,15-18H,4-5,7-8,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate has a molecular weight of 583.50 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176629222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).