1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione

C26H22N2O2 — CID 14813037

IUPAC1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CN(Cc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C26H22N2O2/c29-25-22-14-8-7-13-21(22)24-23(26(25)30)17-27(15-19-9-3-1-4-10-19)18-28(24)16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyCMMMPFXNKYUCTJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.14
Rot. Bonds4

About 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione

1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione (PubChem CID 14813037) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione.

Molecular Properties

Compound Name1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione
PubChem CID14813037
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CN(Cc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C26H22N2O2/c29-25-22-14-8-7-13-21(22)24-23(26(25)30)17-27(15-19-9-3-1-4-10-19)18-28(24)16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyCMMMPFXNKYUCTJ-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzyl-2,4-dihydrobenzo[g]quinazoline-5,10-dione
CID 122209546
1,3-dibenzyl-4,5-diphenyl-2H-imidazole;hydrobromide
CID 173073256
(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone
CID 102036368
2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione
CID 892392
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-benzyl-1-(2-methoxyethyl)-7-phenyl-4,6,7,8-tetrahydro-2H-quinazolin-5-one
CID 4886379
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
1-benzylpiperidin-3-one;ethene
CID 153347429
2-benzyl-1,2-thiazolidin-4-one
CID 134182902
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
CID 10360602

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione?
The IUPAC name of 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione (CID 14813037) is 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione.
What is the SMILES notation for 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione?
The canonical SMILES for 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione is O=C1C(=O)c2ccccc2C2=C1CN(Cc1ccccc1)CN2Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione?
The InChIKey is CMMMPFXNKYUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c29-25-22-14-8-7-13-21(22)24-23(26(25)30)17-27(15-19-9-3-1-4-10-19)18-28(24)16-20-11-5-2-6-12-20/h1-14H,15-18H2.
What are the key properties of 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione?
1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione has a molecular weight of 394.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione is sourced from PubChem (CID 14813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).