5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one

C27H23FN2O3 — CID 139827072

IUPAC5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one
SMILESCOc1ccc(CN2CCc3c(nc4ccc(OC)cc4c3-c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-32-20-9-3-17(4-10-20)16-30-14-13-22-25(18-5-7-19(28)8-6-18)23-15-21(33-2)11-12-24(23)29-26(22)27(30)31/h3-12,15H,13-14,16H2,1-2H3
InChIKeyOVRRZYJBOXPAJZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.26
Rot. Bonds5

About 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one

5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one (PubChem CID 139827072) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one
PubChem CID139827072
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one
SMILESCOc1ccc(CN2CCc3c(nc4ccc(OC)cc4c3-c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-32-20-9-3-17(4-10-20)16-30-14-13-22-25(18-5-7-19(28)8-6-18)23-15-21(33-2)11-12-24(23)29-26(22)27(30)31/h3-12,15H,13-14,16H2,1-2H3
InChIKeyOVRRZYJBOXPAJZ-UHFFFAOYSA-N
XLogP5.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one?
The IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one (CID 139827072) is 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one.
What is the SMILES notation for 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one?
The canonical SMILES for 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one is COc1ccc(CN2CCc3c(nc4ccc(OC)cc4c3-c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one?
The InChIKey is OVRRZYJBOXPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-32-20-9-3-17(4-10-20)16-30-14-13-22-25(18-5-7-19(28)8-6-18)23-15-21(33-2)11-12-24(23)29-26(22)27(30)31/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one?
5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydrobenzo[b][1,7]naphthyridin-1-one is sourced from PubChem (CID 139827072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).