2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one

C27H21N3O — CID 142225356

IUPAC2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(C3=CC=CC=CC3)cncc12
InChIInChI=1S/C27H21N3O/c31-25-17-26(29-21-13-7-3-8-14-21)30(22-15-9-4-10-16-22)27-23(18-28-19-24(25)27)20-11-5-1-2-6-12-20/h1-11,13-19,29H,12H2
InChIKeyOSVVNULCJDRJMM-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.03
Rot. Bonds4

About 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one

2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one (PubChem CID 142225356) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one
PubChem CID142225356
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(C3=CC=CC=CC3)cncc12
InChIInChI=1S/C27H21N3O/c31-25-17-26(29-21-13-7-3-8-14-21)30(22-15-9-4-10-16-22)27-23(18-28-19-24(25)27)20-11-5-1-2-6-12-20/h1-11,13-19,29H,12H2
InChIKeyOSVVNULCJDRJMM-UHFFFAOYSA-N
XLogP6.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,8-dianilino-1-phenyl-1,6-naphthyridin-4-one
CID 20790469
2-anilino-4-oxo-1-phenyl-1,6-naphthyridine-8-carboxylic acid
CID 10291839
2-anilino-8-[(2-methylpropan-2-yl)oxy]-1-phenyl-1,6-naphthyridin-4-one
CID 20790507
2-anilino-8-(phenoxymethyl)-1-phenyl-1,6-naphthyridin-4-one
CID 20790921
2-anilino-8-(4-methylsulfonylpiperazin-1-yl)-1-phenyl-1,6-naphthyridin-4-one
CID 20790890
2-anilino-8-(cyclohexylamino)-1-phenyl-1,6-naphthyridin-4-one
CID 20790898
2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one
CID 142225641
2-anilino-1-phenyl-1,8-naphthyridin-4-one
CID 141067621
5-amino-2-anilino-1-phenyl-1,7-naphthyridin-4-one
CID 58589534
2-anilino-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide
CID 10155193
2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one
CID 142225705
2-anilino-1-(3-methoxyphenyl)-1,7-naphthyridin-4-one
CID 58589526

Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one?
The IUPAC name of 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one (CID 142225356) is 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one?
The canonical SMILES for 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one is O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2c(C3=CC=CC=CC3)cncc12.
What is the InChIKey of 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one?
The InChIKey is OSVVNULCJDRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c31-25-17-26(29-21-13-7-3-8-14-21)30(22-15-9-4-10-16-22)27-23(18-28-19-24(25)27)20-11-5-1-2-6-12-20/h1-11,13-19,29H,12H2.
What are the key properties of 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one?
2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one has a molecular weight of 403.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-cyclohepta-1,3,5-trien-1-yl-1-phenyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).