5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H21FN4O3 — CID 126517673

IUPAC5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2OCC1c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H21FN4O3/c1-13-16-11-14(33-21-9-10-27-24-15(21)6-8-22(31)29-24)5-7-20(16)32-12-17(13)25-28-19-4-2-3-18(26)23(19)30-25/h2-5,7,9-11,13,17H,6,8,12H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyUNISMRRMQSRSQQ-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.05
Rot. Bonds3

About 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 126517673) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID126517673
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2OCC1c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H21FN4O3/c1-13-16-11-14(33-21-9-10-27-24-15(21)6-8-22(31)29-24)5-7-20(16)32-12-17(13)25-28-19-4-2-3-18(26)23(19)30-25/h2-5,7,9-11,13,17H,6,8,12H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyUNISMRRMQSRSQQ-UHFFFAOYSA-N
XLogP5.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 126517673) is 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2OCC1c1nc2c(F)cccc2[nH]1.
What is the InChIKey of 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is UNISMRRMQSRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-13-16-11-14(33-21-9-10-27-24-15(21)6-8-22(31)29-24)5-7-20(16)32-12-17(13)25-28-19-4-2-3-18(26)23(19)30-25/h2-5,7,9-11,13,17H,6,8,12H2,1H3,(H,28,30)(H,27,29,31).
What are the key properties of 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 444.47 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluoro-1H-benzimidazol-2-yl)-4-methyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 126517673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).