benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate

C28H29FN2O3 — CID 89099571

IUPACbenzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(C(=O)OCc1ccccc1)CC2(C)C
InChIInChI=1S/C28H29FN2O3/c1-18(2)25-23(15-32)24(20-10-12-21(29)13-11-20)22-14-31(17-28(3,4)26(22)30-25)27(33)34-16-19-8-6-5-7-9-19/h5-13,15,18H,14,16-17H2,1-4H3
InChIKeyBCWVAVHLDCFUDB-UHFFFAOYSA-N
MW460.55 g/mol
LogP6.25
Rot. Bonds5

About benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate

benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate (PubChem CID 89099571) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
PubChem CID89099571
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Namebenzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(C(=O)OCc1ccccc1)CC2(C)C
InChIInChI=1S/C28H29FN2O3/c1-18(2)25-23(15-32)24(20-10-12-21(29)13-11-20)22-14-31(17-28(3,4)26(22)30-25)27(33)34-16-19-8-6-5-7-9-19/h5-13,15,18H,14,16-17H2,1-4H3
InChIKeyBCWVAVHLDCFUDB-UHFFFAOYSA-N
XLogP6.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

4-(4-fluorophenyl)-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 89099570
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893796
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate
CID 146160700
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
CID 168875423
benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
CID 129203465
1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
CID 139746659

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate (CID 89099571) is benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(C(=O)OCc1ccccc1)CC2(C)C.
What is the InChIKey of benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is BCWVAVHLDCFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-18(2)25-23(15-32)24(20-10-12-21(29)13-11-20)22-14-31(17-28(3,4)26(22)30-25)27(33)34-16-19-8-6-5-7-9-19/h5-13,15,18H,14,16-17H2,1-4H3.
What are the key properties of benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate?
benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 89099571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).