6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one

C22H27N3O2 — CID 78271534

IUPAC6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one
SMILESO=C(CN1C2=NC3CCCCC3C(=O)N2C2CCCCC21)c1ccccc1
InChIInChI=1S/C22H27N3O2/c26-20(15-8-2-1-3-9-15)14-24-18-12-6-7-13-19(18)25-21(27)16-10-4-5-11-17(16)23-22(24)25/h1-3,8-9,16-19H,4-7,10-14H2
InChIKeyORWMBXGCMYDSNY-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.25
Rot. Bonds3

About 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one

6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one (PubChem CID 78271534) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one
PubChem CID78271534
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one
SMILESO=C(CN1C2=NC3CCCCC3C(=O)N2C2CCCCC21)c1ccccc1
InChIInChI=1S/C22H27N3O2/c26-20(15-8-2-1-3-9-15)14-24-18-12-6-7-13-19(18)25-21(27)16-10-4-5-11-17(16)23-22(24)25/h1-3,8-9,16-19H,4-7,10-14H2
InChIKeyORWMBXGCMYDSNY-UHFFFAOYSA-N
XLogP3.25
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one with MolForge

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Related Compounds

1,3-diphenacyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73265092
1-cyclohexyl-3-phenacylimidazolidine-2,4,5-trione
CID 34603406
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
CID 73281636
2-(2-hydroxyphenyl)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one
CID 135964374
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
4-bromo-3-phenacyl-1,3-thiazolidin-2-one
CID 67846103
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215
5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one
CID 58053893
2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513676
1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
CID 18792641

Frequently Asked Questions

What is the IUPAC name of 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one?
The IUPAC name of 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one (CID 78271534) is 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one is O=C(CN1C2=NC3CCCCC3C(=O)N2C2CCCCC21)c1ccccc1.
What is the InChIKey of 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one?
The InChIKey is ORWMBXGCMYDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-20(15-8-2-1-3-9-15)14-24-18-12-6-7-13-19(18)25-21(27)16-10-4-5-11-17(16)23-22(24)25/h1-3,8-9,16-19H,4-7,10-14H2.
What are the key properties of 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one?
6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one has a molecular weight of 365.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenacyl-1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrobenzimidazolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 78271534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).