(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C19H14BrF3N2O2 — CID 97016739

IUPAC(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](C2=Cc3cc(Br)ccc3OC2)N1CC(F)(F)F
InChIInChI=1S/C19H14BrF3N2O2/c20-13-5-6-16-11(8-13)7-12(9-27-16)17-24-15-4-2-1-3-14(15)18(26)25(17)10-19(21,22)23/h1-8,17,24H,9-10H2/t17-/m0/s1
InChIKeyKDCCBLQLYBXWPD-KRWDZBQOSA-N
MW439.23 g/mol
LogP4.68
Rot. Bonds2

About (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 97016739) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID97016739
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC Name(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](C2=Cc3cc(Br)ccc3OC2)N1CC(F)(F)F
InChIInChI=1S/C19H14BrF3N2O2/c20-13-5-6-16-11(8-13)7-12(9-27-16)17-24-15-4-2-1-3-14(15)18(26)25(17)10-19(21,22)23/h1-8,17,24H,9-10H2/t17-/m0/s1
InChIKeyKDCCBLQLYBXWPD-KRWDZBQOSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2H-chromen-3-yl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 46515545
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25347176
(2S)-2-(6-chloro-2H-chromen-3-yl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 32610279
2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 17461328
(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25387959
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25351324
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 7777989
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 97016739) is (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](C2=Cc3cc(Br)ccc3OC2)N1CC(F)(F)F.
What is the InChIKey of (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KDCCBLQLYBXWPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14BrF3N2O2/c20-13-5-6-16-11(8-13)7-12(9-27-16)17-24-15-4-2-1-3-14(15)18(26)25(17)10-19(21,22)23/h1-8,17,24H,9-10H2/t17-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 439.23 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 97016739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).