(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one

C18H21F2N3O — CID 90225444

IUPAC(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CCCC(F)(F)CC3)cnc2N1
InChIInChI=1S/C18H21F2N3O/c1-13-3-5-15-11-14(12-21-17(15)22-13)4-6-16(24)23-9-2-7-18(19,20)8-10-23/h4,6,11-12H,1-3,5,7-10H2,(H,21,22)/b6-4+
InChIKeyNISWARCDOCZPBM-GQCTYLIASA-N
MW333.38 g/mol
LogP3.61
Rot. Bonds2

About (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one

(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (PubChem CID 90225444) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
PubChem CID90225444
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CCCC(F)(F)CC3)cnc2N1
InChIInChI=1S/C18H21F2N3O/c1-13-3-5-15-11-14(12-21-17(15)22-13)4-6-16(24)23-9-2-7-18(19,20)8-10-23/h4,6,11-12H,1-3,5,7-10H2,(H,21,22)/b6-4+
InChIKeyNISWARCDOCZPBM-GQCTYLIASA-N
XLogP3.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (CID 90225444) is (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CCCC(F)(F)CC3)cnc2N1.
What is the InChIKey of (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The InChIKey is NISWARCDOCZPBM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-13-3-5-15-11-14(12-21-17(15)22-13)4-6-16(24)23-9-2-7-18(19,20)8-10-23/h4,6,11-12H,1-3,5,7-10H2,(H,21,22)/b6-4+.
What are the key properties of (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
(E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one has a molecular weight of 333.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-difluoroazepan-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 90225444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).