(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

C19H14BrF2N3O — CID 146662286

IUPAC(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C19H14BrF2N3O/c1-25(2)10-13(19(26)11-3-4-14(21)15(22)7-11)16-5-6-17-18(24-16)8-12(20)9-23-17/h3-10H,1-2H3/b13-10-
InChIKeyBEDVAOYPVCYCCH-RAXLEYEMSA-N
MW418.24 g/mol
LogP4.46
Rot. Bonds4

About (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 146662286) has the molecular formula C19H14BrF2N3O and a molecular weight of 418.24 g/mol. Its IUPAC name is (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID146662286
Molecular FormulaC19H14BrF2N3O
Molecular Weight418.24 g/mol
Exact Mass417.03
IUPAC Name(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C19H14BrF2N3O/c1-25(2)10-13(19(26)11-3-4-14(21)15(22)7-11)16-5-6-17-18(24-16)8-12(20)9-23-17/h3-10H,1-2H3/b13-10-
InChIKeyBEDVAOYPVCYCCH-RAXLEYEMSA-N
XLogP4.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 146662286) is (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1ccc2ncc(Br)cc2n1.
What is the InChIKey of (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is BEDVAOYPVCYCCH-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H14BrF2N3O/c1-25(2)10-13(19(26)11-3-4-14(21)15(22)7-11)16-5-6-17-18(24-16)8-12(20)9-23-17/h3-10H,1-2H3/b13-10-.
What are the key properties of (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 418.24 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 146662286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).