(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C20H15F4N3O — CID 163399047

IUPAC(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(Cc3ccncc3)c(F)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C20H15F4N3O/c21-16-11-15-17(10-14(16)9-13-4-7-25-8-5-13)26-18(28)27-19(15,20(22,23)24)6-3-12-1-2-12/h4-5,7-8,10-12H,1-2,9H2,(H2,26,27,28)/t19-/m0/s1
InChIKeySXAOSMSGFHGBSC-IBGZPJMESA-N
MW389.35 g/mol
LogP4.12
Rot. Bonds2

About (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 163399047) has the molecular formula C20H15F4N3O and a molecular weight of 389.35 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID163399047
Molecular FormulaC20H15F4N3O
Molecular Weight389.35 g/mol
Exact Mass389.12
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(Cc3ccncc3)c(F)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C20H15F4N3O/c21-16-11-15-17(10-14(16)9-13-4-7-25-8-5-13)26-18(28)27-19(15,20(22,23)24)6-3-12-1-2-12/h4-5,7-8,10-12H,1-2,9H2,(H2,26,27,28)/t19-/m0/s1
InChIKeySXAOSMSGFHGBSC-IBGZPJMESA-N
XLogP4.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 163399047) is (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2cc(Cc3ccncc3)c(F)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is SXAOSMSGFHGBSC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4N3O/c21-16-11-15-17(10-14(16)9-13-4-7-25-8-5-13)26-18(28)27-19(15,20(22,23)24)6-3-12-1-2-12/h4-5,7-8,10-12H,1-2,9H2,(H2,26,27,28)/t19-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 389.35 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-6-fluoro-7-(pyridin-4-ylmethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).