(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide

C21H21N3O4 — CID 7632540

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1cnc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-13(2)19(24-12-22-16-6-4-3-5-15(16)21(24)26)20(25)23-14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyTZDQYQYETQSNSH-IBGZPJMESA-N
MW379.42 g/mol
LogP3.00
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide (PubChem CID 7632540) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
PubChem CID7632540
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1cnc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-13(2)19(24-12-22-16-6-4-3-5-15(16)21(24)26)20(25)23-14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyTZDQYQYETQSNSH-IBGZPJMESA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4871403
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(quinazolin-4-ylamino)propanamide
CID 110437297
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
N-(2,4-dichlorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4906801
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
(2R)-2-(benzimidazol-1-yl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 39036581
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514919
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441421
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
CID 4967103

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide (CID 7632540) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide is CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1cnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide?
The InChIKey is TZDQYQYETQSNSH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)19(24-12-22-16-6-4-3-5-15(16)21(24)26)20(25)23-14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-13,19H,9-10H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide has a molecular weight of 379.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 7632540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).