2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one

C17H14F3N3O — CID 90234981

IUPAC2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
SMILESCc1ccc(F)c2nc([C@H](C)N)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C17H14F3N3O/c1-8-3-4-13(20)15-14(8)17(24)23(16(22-15)9(2)21)12-6-10(18)5-11(19)7-12/h3-7,9H,21H2,1-2H3/t9-/m0/s1
InChIKeyDELMVDNVDGOTOQ-VIFPVBQESA-N
MW333.31 g/mol
LogP3.13
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one (PubChem CID 90234981) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
PubChem CID90234981
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
SMILESCc1ccc(F)c2nc([C@H](C)N)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C17H14F3N3O/c1-8-3-4-13(20)15-14(8)17(24)23(16(22-15)9(2)21)12-6-10(18)5-11(19)7-12/h3-7,9H,21H2,1-2H3/t9-/m0/s1
InChIKeyDELMVDNVDGOTOQ-VIFPVBQESA-N
XLogP3.13
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.13
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]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one (CID 90234981) is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one is Cc1ccc(F)c2nc([C@H](C)N)n(-c3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one?
The InChIKey is DELMVDNVDGOTOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-8-3-4-13(20)15-14(8)17(24)23(16(22-15)9(2)21)12-6-10(18)5-11(19)7-12/h3-7,9H,21H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one has a molecular weight of 333.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one is sourced from PubChem (CID 90234981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).