[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

C22H21ClFN3O4 — CID 46627180

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C22H21ClFN3O4/c1-26(12-15-16(23)7-5-8-17(15)24)20(28)13-31-21(29)11-10-19-25-18-9-4-3-6-14(18)22(30)27(19)2/h3-9H,10-13H2,1-2H3
InChIKeyOCXHADFIKAFMDP-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.86
Rot. Bonds7

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 46627180) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID46627180
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C22H21ClFN3O4/c1-26(12-15-16(23)7-5-8-17(15)24)20(28)13-31-21(29)11-10-19-25-18-9-4-3-6-14(18)22(30)27(19)2/h3-9H,10-13H2,1-2H3
InChIKeyOCXHADFIKAFMDP-UHFFFAOYSA-N
XLogP2.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424386
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46638803
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476112
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933396
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424345
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627435
pyridin-2-ylmethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 43021661
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739493

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 46627180) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is OCXHADFIKAFMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-26(12-15-16(23)7-5-8-17(15)24)20(28)13-31-21(29)11-10-19-25-18-9-4-3-6-14(18)22(30)27(19)2/h3-9H,10-13H2,1-2H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 445.88 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 46627180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).