(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C15H11F5N2O2 — CID 163399240

IUPAC(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2c(cc(F)c(CO)c2F)[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C15H11F5N2O2/c16-10-5-9-12(11(17)8(10)6-23)21-13(24)22-14(9,15(18,19)20)4-3-7-1-2-7/h5,7,23H,1-2,6H2,(H2,21,22,24)/t14-/m0/s1
InChIKeyLSULDKBQEXTGRL-AWEZNQCLSA-N
MW346.26 g/mol
LogP2.76
Rot. Bonds1

About (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 163399240) has the molecular formula C15H11F5N2O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID163399240
Molecular FormulaC15H11F5N2O2
Molecular Weight346.26 g/mol
Exact Mass346.07
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2c(cc(F)c(CO)c2F)[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C15H11F5N2O2/c16-10-5-9-12(11(17)8(10)6-23)21-13(24)22-14(9,15(18,19)20)4-3-7-1-2-7/h5,7,23H,1-2,6H2,(H2,21,22,24)/t14-/m0/s1
InChIKeyLSULDKBQEXTGRL-AWEZNQCLSA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 163399240) is (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2c(cc(F)c(CO)c2F)[C@@](C#CC2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is LSULDKBQEXTGRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11F5N2O2/c16-10-5-9-12(11(17)8(10)6-23)21-13(24)22-14(9,15(18,19)20)4-3-7-1-2-7/h5,7,23H,1-2,6H2,(H2,21,22,24)/t14-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 346.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).