2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one

C17H14ClF2N3O — CID 90234520

IUPAC2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H14ClF2N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3/t9-/m0/s1
InChIKeyBTLUNJDLDKBZOX-VIFPVBQESA-N
MW349.77 g/mol
LogP4.00
Rot. Bonds3

About 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one

2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one (PubChem CID 90234520) has the molecular formula C17H14ClF2N3O and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
PubChem CID90234520
Molecular FormulaC17H14ClF2N3O
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H14ClF2N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3/t9-/m0/s1
InChIKeyBTLUNJDLDKBZOX-VIFPVBQESA-N
XLogP4.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one (CID 90234520) is 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)F)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is BTLUNJDLDKBZOX-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF2N3O/c1-9(21)16-22-13-7-3-6-12(18)14(13)17(24)23(16)11-5-2-4-10(8-11)15(19)20/h2-9,15H,21H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 349.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 90234520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).