7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one

C28H22FN3O2 — CID 142224840

IUPAC7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C)cc(C(=O)c3ccc(F)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C28H22FN3O2/c1-4-9-21(5-2)30-25-17-24(33)26-18(3)16-23(27(34)19-12-14-20(29)15-13-19)31-28(26)32(25)22-10-7-6-8-11-22/h4-17,30H,1-2H2,3H3/b21-9+
InChIKeySTKBTTZYACIRLG-ZVBGSRNCSA-N
MW451.50 g/mol
LogP5.73
Rot. Bonds7

About 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one

7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one (PubChem CID 142224840) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
PubChem CID142224840
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2c(C)cc(C(=O)c3ccc(F)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C28H22FN3O2/c1-4-9-21(5-2)30-25-17-24(33)26-18(3)16-23(27(34)19-12-14-20(29)15-13-19)31-28(26)32(25)22-10-7-6-8-11-22/h4-17,30H,1-2H2,3H3/b21-9+
InChIKeySTKBTTZYACIRLG-ZVBGSRNCSA-N
XLogP5.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-7-(4-chlorobenzoyl)-5-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 20790680
6-fluoro-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-5-propyl-1,8-naphthyridin-4-one
CID 142224993
6-fluoro-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-propanoyl-1,8-naphthyridin-4-one
CID 142224562
acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one
CID 142225683
7-anilino-N-cyclopropyl-4-methyl-5-oxo-8-phenyl-1,8-naphthyridine-2-carboxamide
CID 10201627
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen
CID 142225420
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide
CID 142224811
benzene;N,N-dimethyl-2-[[7-(methylamino)-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide;ethane;2-[[8-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-oxo-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
CID 142224743
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one
CID 142225584
1-(4-methyl-9-phenylpyrido[2,3-b]indol-2-yl)ethanone
CID 135059905
2-anilino-7-[hydroxy(thiophen-2-yl)methyl]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 10181691
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one?
The IUPAC name of 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one (CID 142224840) is 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one?
The canonical SMILES for 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one is C=C/C=C(\C=C)Nc1cc(=O)c2c(C)cc(C(=O)c3ccc(F)cc3)nc2n1-c1ccccc1.
What is the InChIKey of 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one?
The InChIKey is STKBTTZYACIRLG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C28H22FN3O2/c1-4-9-21(5-2)30-25-17-24(33)26-18(3)16-23(27(34)19-12-14-20(29)15-13-19)31-28(26)32(25)22-10-7-6-8-11-22/h4-17,30H,1-2H2,3H3/b21-9+.
What are the key properties of 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one?
7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one has a molecular weight of 451.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 142224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).