N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C20H18ClN3O4 — CID 137276068

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-10-16-17(28-9-8-27-16)11-15(13)23-19(25)7-3-6-18-22-14-5-2-1-4-12(14)20(26)24-18/h1-2,4-5,10-11H,3,6-9H2,(H,23,25)(H,22,24,26)
InChIKeyROEZOVJAXCZICI-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.31
Rot. Bonds5

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137276068) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137276068
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-10-16-17(28-9-8-27-16)11-15(13)23-19(25)7-3-6-18-22-14-5-2-1-4-12(14)20(26)24-18/h1-2,4-5,10-11H,3,6-9H2,(H,23,25)(H,22,24,26)
InChIKeyROEZOVJAXCZICI-UHFFFAOYSA-N
XLogP3.31
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide with MolForge

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Related Compounds

3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 167823788
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
4-(4-oxo-3H-quinazolin-2-yl)-N-quinolin-3-ylbutanamide
CID 135939873
N-(3-fluorophenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135756626
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135925520
N-[2-(2-chlorophenoxy)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137284840
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
N-(3-chloro-2,6-diethylphenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135972253
4-(4-oxo-3H-quinazolin-2-yl)-N-(3-propan-2-ylphenyl)butanamide
CID 135888514
N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135901571
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135877243
7-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136662226

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137276068) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is ROEZOVJAXCZICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-13-10-16-17(28-9-8-27-16)11-15(13)23-19(25)7-3-6-18-22-14-5-2-1-4-12(14)20(26)24-18/h1-2,4-5,10-11H,3,6-9H2,(H,23,25)(H,22,24,26).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 399.83 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137276068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).