N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide

C27H24FN3O4 — CID 42718793

IUPACN-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4/c1-3-22(30(4-2)26(32)17-9-14-23-24(15-17)35-16-34-23)25-29-21-8-6-5-7-20(21)27(33)31(25)19-12-10-18(28)11-13-19/h5-15,22H,3-4,16H2,1-2H3
InChIKeyJJQVRZQMJZZJHA-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.87
Rot. Bonds6

About N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42718793) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42718793
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC NameN-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4/c1-3-22(30(4-2)26(32)17-9-14-23-24(15-17)35-16-34-23)25-29-21-8-6-5-7-20(21)27(33)31(25)19-12-10-18(28)11-13-19/h5-15,22H,3-4,16H2,1-2H3
InChIKeyJJQVRZQMJZZJHA-UHFFFAOYSA-N
XLogP4.87
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide
CID 42718794
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42723060
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42719198
N-ethyl-4-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42723018
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
N-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluorobenzamide
CID 5223620
4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
CID 42718880
N-(2-methoxyethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42713661
N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 59079749
4-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719202
N-ethyl-2-fluoro-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717191

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 42718793) is N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JJQVRZQMJZZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-3-22(30(4-2)26(32)17-9-14-23-24(15-17)35-16-34-23)25-29-21-8-6-5-7-20(21)27(33)31(25)19-12-10-18(28)11-13-19/h5-15,22H,3-4,16H2,1-2H3.
What are the key properties of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42718793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).