N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide

C31H42FN3O2 — CID 42718901

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C31H42FN3O2/c1-5-7-8-9-10-11-16-29(36)34(22-21-23(3)4)28(6-2)30-33-27-15-13-12-14-26(27)31(37)35(30)25-19-17-24(32)18-20-25/h12-15,17-20,23,28H,5-11,16,21-22H2,1-4H3
InChIKeyXPIRRFVMQNBOFG-UHFFFAOYSA-N
MW507.69 g/mol
LogP7.60
Rot. Bonds14

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide (PubChem CID 42718901) has the molecular formula C31H42FN3O2 and a molecular weight of 507.69 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
PubChem CID42718901
Molecular FormulaC31H42FN3O2
Molecular Weight507.69 g/mol
Exact Mass507.33
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C31H42FN3O2/c1-5-7-8-9-10-11-16-29(36)34(22-21-23(3)4)28(6-2)30-33-27-15-13-12-14-26(27)31(37)35(30)25-19-17-24(32)18-20-25/h12-15,17-20,23,28H,5-11,16,21-22H2,1-4H3
InChIKeyXPIRRFVMQNBOFG-UHFFFAOYSA-N
XLogP7.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 42717885
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]heptanamide
CID 42722686
ethyl 2-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(3-methylbutyl)carbamoyl]amino]acetate
CID 42719755
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide (CID 42718901) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide is CCCCCCCCC(=O)N(CCC(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide?
The InChIKey is XPIRRFVMQNBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O2/c1-5-7-8-9-10-11-16-29(36)34(22-21-23(3)4)28(6-2)30-33-27-15-13-12-14-26(27)31(37)35(30)25-19-17-24(32)18-20-25/h12-15,17-20,23,28H,5-11,16,21-22H2,1-4H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide has a molecular weight of 507.69 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide is sourced from PubChem (CID 42718901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).