2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C30H25F3N4O — CID 143113363

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nc(CN3Cc4ccccc4C3)cc(C(F)(F)F)c12
InChIInChI=1S/C30H25F3N4O/c31-30(32,33)25-15-23(19-36-17-20-9-7-8-10-21(20)18-36)35-29-28(25)26(38)16-27(34-22-11-3-1-4-12-22)37(29)24-13-5-2-6-14-24/h2-3,5-16,34H,1,4,17-19H2
InChIKeyQUEGFJPUSRXRHV-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.57
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 143113363) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID143113363
Molecular FormulaC30H25F3N4O
Molecular Weight514.55 g/mol
Exact Mass514.20
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nc(CN3Cc4ccccc4C3)cc(C(F)(F)F)c12
InChIInChI=1S/C30H25F3N4O/c31-30(32,33)25-15-23(19-36-17-20-9-7-8-10-21(20)18-36)35-29-28(25)26(38)16-27(34-22-11-3-1-4-12-22)37(29)24-13-5-2-6-14-24/h2-3,5-16,34H,1,4,17-19H2
InChIKeyQUEGFJPUSRXRHV-UHFFFAOYSA-N
XLogP6.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 143113363) is 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nc(CN3Cc4ccccc4C3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is QUEGFJPUSRXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c31-30(32,33)25-15-23(19-36-17-20-9-7-8-10-21(20)18-36)35-29-28(25)26(38)16-27(34-22-11-3-1-4-12-22)37(29)24-13-5-2-6-14-24/h2-3,5-16,34H,1,4,17-19H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 514.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-7-(1,3-dihydroisoindol-2-ylmethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 143113363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).