N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide

C28H33ClFN3O2 — CID 42721216

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C28H33ClFN3O2/c1-4-25(32(17-18(2)3)27(34)19-10-6-5-7-11-19)26-31-24-13-9-8-12-21(24)28(35)33(26)20-14-15-23(30)22(29)16-20/h8-9,12-16,18-19,25H,4-7,10-11,17H2,1-3H3
InChIKeyNGDNWYWIGHUMCD-UHFFFAOYSA-N
MW498.04 g/mol
LogP6.69
Rot. Bonds7

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

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide (PubChem CID 42721216) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
PubChem CID42721216
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C28H33ClFN3O2/c1-4-25(32(17-18(2)3)27(34)19-10-6-5-7-11-19)26-31-24-13-9-8-12-21(24)28(35)33(26)20-14-15-23(30)22(29)16-20/h8-9,12-16,18-19,25H,4-7,10-11,17H2,1-3H3
InChIKeyNGDNWYWIGHUMCD-UHFFFAOYSA-N
XLogP6.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.69
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-(3-methylbutyl)cyclobutanecarboxamide
CID 42721247
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 42715682
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]cyclopentanecarboxamide
CID 42720403
N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42720354
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopentanecarboxamide
CID 42719818
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylcyclohexanecarboxamide
CID 3361299
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
CID 5026552
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
CID 42721240
(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 42717378

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide (CID 42721216) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC(C)C)C(=O)C1CCCCC1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The InChIKey is NGDNWYWIGHUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-4-25(32(17-18(2)3)27(34)19-10-6-5-7-11-19)26-31-24-13-9-8-12-21(24)28(35)33(26)20-14-15-23(30)22(29)16-20/h8-9,12-16,18-19,25H,4-7,10-11,17H2,1-3H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide has a molecular weight of 498.04 g/mol, XLogP of 6.69, 7 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-(2-methylpropyl)cyclohexanecarboxamide is sourced from PubChem (CID 42721216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).