2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide

C29H30FN3O2 — CID 42719027

IUPAC2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C29H30FN3O2/c1-4-5-10-18-32(28(34)23-14-6-8-16-25(23)30)21(3)27-31-26-17-9-7-15-24(26)29(35)33(27)22-13-11-12-20(2)19-22/h6-9,11-17,19,21H,4-5,10,18H2,1-3H3
InChIKeyPBIZLXGQKWQXTJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.23
Rot. Bonds8

About 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide

2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide (PubChem CID 42719027) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
PubChem CID42719027
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C29H30FN3O2/c1-4-5-10-18-32(28(34)23-14-6-8-16-25(23)30)21(3)27-31-26-17-9-7-15-24(26)29(35)33(27)22-13-11-12-20(2)19-22/h6-9,11-17,19,21H,4-5,10,18H2,1-3H3
InChIKeyPBIZLXGQKWQXTJ-UHFFFAOYSA-N
XLogP6.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.23
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-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylhexanamide
CID 3883776
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377
N-hexyl-3,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42719055
2-fluoro-N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719145
2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42727689
N-benzyl-2-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719081
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
CID 7481982
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 5197120
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)heptanamide
CID 42719093
N-hexyl-3-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]butanamide
CID 42719199
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The IUPAC name of 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide (CID 42719027) is 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide.
What is the SMILES notation for 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The canonical SMILES for 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide is CCCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The InChIKey is PBIZLXGQKWQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-4-5-10-18-32(28(34)23-14-6-8-16-25(23)30)21(3)27-31-26-17-9-7-15-24(26)29(35)33(27)22-13-11-12-20(2)19-22/h6-9,11-17,19,21H,4-5,10,18H2,1-3H3.
What are the key properties of 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide is sourced from PubChem (CID 42719027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).