12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C22H20BrN3O — CID 24827619

IUPAC12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccc(Br)c1
InChIInChI=1S/C22H20BrN3O/c1-22(2)11-16-19(18(27)12-22)20(13-6-5-7-14(23)10-13)26-17-9-4-3-8-15(17)24-21(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyZFTNELBHEYNTPV-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.46
Rot. Bonds1

About 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 24827619) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID24827619
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccc(Br)c1
InChIInChI=1S/C22H20BrN3O/c1-22(2)11-16-19(18(27)12-22)20(13-6-5-7-14(23)10-13)26-17-9-4-3-8-15(17)24-21(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyZFTNELBHEYNTPV-UHFFFAOYSA-N
XLogP5.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(12S)-3,3-dimethyl-12-(3-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 41042312
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 7371315
12-[4-[[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981684
12-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 2960266
(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 100899627
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909
(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 27315339
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3623011
(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41242733

Frequently Asked Questions

What is the IUPAC name of 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (CID 24827619) is 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccc(Br)c1.
What is the InChIKey of 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is ZFTNELBHEYNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-22(2)11-16-19(18(27)12-22)20(13-6-5-7-14(23)10-13)26-17-9-4-3-8-15(17)24-21(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 422.33 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 24827619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).