3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one

C19H19ClFN3O2 — CID 7202003

IUPAC3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
SMILESCOCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2/c1-12(22-9-10-26-2)18-23-17-6-4-3-5-14(17)19(25)24(18)13-7-8-16(21)15(20)11-13/h3-8,11-12,22H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyCBVSCECOIJMARX-LBPRGKRZSA-N
MW375.83 g/mol
LogP3.48
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one

3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one (PubChem CID 7202003) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
PubChem CID7202003
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
SMILESCOCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2/c1-12(22-9-10-26-2)18-23-17-6-4-3-5-14(17)19(25)24(18)13-7-8-16(21)15(20)11-13/h3-8,11-12,22H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyCBVSCECOIJMARX-LBPRGKRZSA-N
XLogP3.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-[(1R)-1-(3-methylbutylamino)ethyl]quinazolin-4-one
CID 1052024
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 42721170
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42717317
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7201794
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 42721259
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-4-methoxybenzamide
CID 42721144
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
CID 42717349

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one (CID 7202003) is 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one is COCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one?
The InChIKey is CBVSCECOIJMARX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-12(22-9-10-26-2)18-23-17-6-4-3-5-14(17)19(25)24(18)13-7-8-16(21)15(20)11-13/h3-8,11-12,22H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one has a molecular weight of 375.83 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 7202003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).