6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one

C22H21F2N3O2 — CID 162370080

IUPAC6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)C1C(=O)NC2NCC(F)CC2C1c1ccccc1
InChIInChI=1S/C22H21F2N3O2/c23-15-8-13(10-25-11-15)6-7-18(28)20-19(14-4-2-1-3-5-14)17-9-16(24)12-26-21(17)27-22(20)29/h1-8,10-11,16-17,19-21,26H,9,12H2,(H,27,29)/b7-6+
InChIKeyMVZAXSCUQUDQOZ-VOTSOKGWSA-N
MW397.43 g/mol
LogP2.61
Rot. Bonds4

About 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one

6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one (PubChem CID 162370080) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one
PubChem CID162370080
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)C1C(=O)NC2NCC(F)CC2C1c1ccccc1
InChIInChI=1S/C22H21F2N3O2/c23-15-8-13(10-25-11-15)6-7-18(28)20-19(14-4-2-1-3-5-14)17-9-16(24)12-26-21(17)27-22(20)29/h1-8,10-11,16-17,19-21,26H,9,12H2,(H,27,29)/b7-6+
InChIKeyMVZAXSCUQUDQOZ-VOTSOKGWSA-N
XLogP2.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one (CID 162370080) is 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one is O=C(/C=C/c1cncc(F)c1)C1C(=O)NC2NCC(F)CC2C1c1ccccc1.
What is the InChIKey of 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one?
The InChIKey is MVZAXSCUQUDQOZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-15-8-13(10-25-11-15)6-7-18(28)20-19(14-4-2-1-3-5-14)17-9-16(24)12-26-21(17)27-22(20)29/h1-8,10-11,16-17,19-21,26H,9,12H2,(H,27,29)/b7-6+.
What are the key properties of 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one?
6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one has a molecular weight of 397.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 162370080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).