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

C27H31ClFN3O2 — CID 42721247

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)C1CCC1
InChIInChI=1S/C27H31ClFN3O2/c1-4-24(31(15-14-17(2)3)26(33)18-8-7-9-18)25-30-23-11-6-5-10-20(23)27(34)32(25)19-12-13-22(29)21(28)16-19/h5-6,10-13,16-18,24H,4,7-9,14-15H2,1-3H3
InChIKeyJYWIHWIDCYUKFS-UHFFFAOYSA-N
MW484.02 g/mol
LogP6.30
Rot. Bonds8

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

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide (PubChem CID 42721247) has the molecular formula C27H31ClFN3O2 and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
PubChem CID42721247
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)C1CCC1
InChIInChI=1S/C27H31ClFN3O2/c1-4-24(31(15-14-17(2)3)26(33)18-8-7-9-18)25-30-23-11-6-5-10-20(23)27(34)32(25)19-12-13-22(29)21(28)16-19/h5-6,10-13,16-18,24H,4,7-9,14-15H2,1-3H3
InChIKeyJYWIHWIDCYUKFS-UHFFFAOYSA-N
XLogP6.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42721216
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
CID 5026552
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 42715682
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclopropanecarboxamide
CID 42719268
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
CID 42721240
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]cyclopentanecarboxamide
CID 42720403
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42720354
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-butylcyclobutanecarboxamide
CID 42719848
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]cyclobutanecarboxamide
CID 42722929
N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 42721102

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide (CID 42721247) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)C1CCC1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide?
The InChIKey is JYWIHWIDCYUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-4-24(31(15-14-17(2)3)26(33)18-8-7-9-18)25-30-23-11-6-5-10-20(23)27(34)32(25)19-12-13-22(29)21(28)16-19/h5-6,10-13,16-18,24H,4,7-9,14-15H2,1-3H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide has a molecular weight of 484.02 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide is sourced from PubChem (CID 42721247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).