1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one

C29H27FN2O — CID 122174317

IUPAC1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one
SMILESCc1ccc(-c2c3c(nc4ccccc24)CCN(CCCC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C29H27FN2O/c1-20-8-10-22(11-9-20)29-24-5-2-3-6-26(24)31-27-16-18-32(19-25(27)29)17-4-7-28(33)21-12-14-23(30)15-13-21/h2-3,5-6,8-15H,4,7,16-19H2,1H3
InChIKeyUWSQXZAFLQLNQD-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.37
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one

1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one (PubChem CID 122174317) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one
PubChem CID122174317
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one
SMILESCc1ccc(-c2c3c(nc4ccccc24)CCN(CCCC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C29H27FN2O/c1-20-8-10-22(11-9-20)29-24-5-2-3-6-26(24)31-27-16-18-32(19-25(27)29)17-4-7-28(33)21-12-14-23(30)15-13-21/h2-3,5-6,8-15H,4,7,16-19H2,1H3
InChIKeyUWSQXZAFLQLNQD-UHFFFAOYSA-N
XLogP6.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 70447563
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 70449773
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
CID 45262702
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
CID 21162101
1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 22990894
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
(2S)-2-[6-[2-(1H-indol-3-yl)ethyl]-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71712167
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
[2-oxo-2-(4-phenylphenyl)ethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 19057318

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one (CID 122174317) is 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one is Cc1ccc(-c2c3c(nc4ccccc24)CCN(CCCC(=O)c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one?
The InChIKey is UWSQXZAFLQLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c1-20-8-10-22(11-9-20)29-24-5-2-3-6-26(24)31-27-16-18-32(19-25(27)29)17-4-7-28(33)21-12-14-23(30)15-13-21/h2-3,5-6,8-15H,4,7,16-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one?
1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one has a molecular weight of 438.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one is sourced from PubChem (CID 122174317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).