(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

C21H20N4O3 — CID 154808766

IUPAC(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1C[C@H]2Cc3cccc(=O)n3[C@H](C2)C1
InChIInChI=1S/C21H20N4O3/c26-19-7-3-4-15-8-14-9-16(25(15)19)11-23(10-14)20(27)12-24-13-22-18-6-2-1-5-17(18)21(24)28/h1-7,13-14,16H,8-12H2/t14-,16+/m0/s1
InChIKeyKYBUFSNCAQUFFD-GOEBONIOSA-N
MW376.42 g/mol
LogP1.20
Rot. Bonds2

About (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one (PubChem CID 154808766) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one.

Molecular Properties

Compound Name(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
PubChem CID154808766
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1C[C@H]2Cc3cccc(=O)n3[C@H](C2)C1
InChIInChI=1S/C21H20N4O3/c26-19-7-3-4-15-8-14-9-16(25(15)19)11-23(10-14)20(27)12-24-13-22-18-6-2-1-5-17(18)21(24)28/h1-7,13-14,16H,8-12H2/t14-,16+/m0/s1
InChIKeyKYBUFSNCAQUFFD-GOEBONIOSA-N
XLogP1.20
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
CID 122272666
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979644
3-[2-[3-(2-methylbenzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121021849
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
3-[1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159971
3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 97150971
3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The IUPAC name of (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one (CID 154808766) is (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one.
What is the SMILES notation for (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The canonical SMILES for (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one is O=C(Cn1cnc2ccccc2c1=O)N1C[C@H]2Cc3cccc(=O)n3[C@H](C2)C1.
What is the InChIKey of (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
The InChIKey is KYBUFSNCAQUFFD-GOEBONIOSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-19-7-3-4-15-8-14-9-16(25(15)19)11-23(10-14)20(27)12-24-13-22-18-6-2-1-5-17(18)21(24)28/h1-7,13-14,16H,8-12H2/t14-,16+/m0/s1.
What are the key properties of (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one?
(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one has a molecular weight of 376.42 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one is sourced from PubChem (CID 154808766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).