2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

C18H17ClFN3O — CID 135808901

IUPAC2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O/c1-11(23(2)10-13-14(19)7-5-8-15(13)20)17-21-16-9-4-3-6-12(16)18(24)22-17/h3-9,11H,10H2,1-2H3,(H,21,22,24)/t11-/m1/s1
InChIKeyBVXZYBVAPUBFNV-LLVKDONJSA-N
MW345.81 g/mol
LogP3.91
Rot. Bonds4

About 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (PubChem CID 135808901) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
PubChem CID135808901
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O/c1-11(23(2)10-13-14(19)7-5-8-15(13)20)17-21-16-9-4-3-6-12(16)18(24)22-17/h3-9,11H,10H2,1-2H3,(H,21,22,24)/t11-/m1/s1
InChIKeyBVXZYBVAPUBFNV-LLVKDONJSA-N
XLogP3.91
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[(1R)-1-[(2,4-dichlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135926783
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 136952627
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135811803
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808725
2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (CID 135808901) is 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The InChIKey is BVXZYBVAPUBFNV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-11(23(2)10-13-14(19)7-5-8-15(13)20)17-21-16-9-4-3-6-12(16)18(24)22-17/h3-9,11H,10H2,1-2H3,(H,21,22,24)/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one has a molecular weight of 345.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135808901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).