2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide

C24H19FN4O4 — CID 56685641

IUPAC2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C24H19FN4O4/c25-16-4-3-5-17(11-16)27-22(30)13-29-19-7-2-1-6-18(19)23(28-24(29)31)26-12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,27,30)(H,26,28,31)
InChIKeyLJOQIUJEYMEAMR-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 56685641) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID56685641
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C24H19FN4O4/c25-16-4-3-5-17(11-16)27-22(30)13-29-19-7-2-1-6-18(19)23(28-24(29)31)26-12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,27,30)(H,26,28,31)
InChIKeyLJOQIUJEYMEAMR-UHFFFAOYSA-N
XLogP3.52
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 56685629
2-[4-[(4-fluorophenyl)methylamino]-2-oxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 56685548
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687
2-[4-[(4-methylphenyl)methylamino]-2-oxoquinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 56685539
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989369
2-[4-(benzylamino)-2-oxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56685509
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
2-[4-[(3,4-dimethoxyphenyl)methylamino]-2-oxoquinazolin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 56685652
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989362
N-(1,3-benzodioxol-5-yl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560784
2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide (CID 56685641) is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide is O=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is LJOQIUJEYMEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-16-4-3-5-17(11-16)27-22(30)13-29-19-7-2-1-6-18(19)23(28-24(29)31)26-12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2,(H,27,30)(H,26,28,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 446.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 56685641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).