N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide

C28H34FN3O2 — CID 42716388

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
SMILESCCCCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O2/c1-3-4-5-10-19-31(27(33)21-11-6-7-12-21)20(2)26-30-25-14-9-8-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h8-9,13-18,20-21H,3-7,10-12,19H2,1-2H3
InChIKeyIYVJLRMSRBRFAP-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.18
Rot. Bonds9

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide (PubChem CID 42716388) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
PubChem CID42716388
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
SMILESCCCCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O2/c1-3-4-5-10-19-31(27(33)21-11-6-7-12-21)20(2)26-30-25-14-9-8-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h8-9,13-18,20-21H,3-7,10-12,19H2,1-2H3
InChIKeyIYVJLRMSRBRFAP-UHFFFAOYSA-N
XLogP6.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.18
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-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 3906979
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylcyclopentanecarboxamide
CID 42721516
3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718302
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42721825
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42721655
N-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42720989
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42719994
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
CID 42719991
N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42716087

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide (CID 42716388) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide is CCCCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide?
The InChIKey is IYVJLRMSRBRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-3-4-5-10-19-31(27(33)21-11-6-7-12-21)20(2)26-30-25-14-9-8-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h8-9,13-18,20-21H,3-7,10-12,19H2,1-2H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide has a molecular weight of 463.60 g/mol, XLogP of 6.18, 9 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]ethyl]-N-hexylcyclopentanecarboxamide is sourced from PubChem (CID 42716388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).