2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one

C28H31FN6O3 — CID 170338433

IUPAC2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one
SMILESCOc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3(F)CC3)c12
InChIInChI=1S/C28H31FN6O3/c1-33-25-21(13-19-20(31-25)6-10-34(27(19)36)14-18-15-38-11-9-30-18)32-26(33)22-12-17-4-3-5-23(37-2)24(17)35(22)16-28(29)7-8-28/h3-5,12-13,18,30H,6-11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyDBFXRNPJHBFOEU-SFHVURJKSA-N
MW518.59 g/mol
LogP3.09
Rot. Bonds6

About 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one

2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one (PubChem CID 170338433) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one
PubChem CID170338433
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one
SMILESCOc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3(F)CC3)c12
InChIInChI=1S/C28H31FN6O3/c1-33-25-21(13-19-20(31-25)6-10-34(27(19)36)14-18-15-38-11-9-30-18)32-26(33)22-12-17-4-3-5-23(37-2)24(17)35(22)16-28(29)7-8-28/h3-5,12-13,18,30H,6-11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyDBFXRNPJHBFOEU-SFHVURJKSA-N
XLogP3.09
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one?
The IUPAC name of 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one (CID 170338433) is 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one.
What is the SMILES notation for 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one?
The canonical SMILES for 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one is COc1cccc2cc(-c3nc4cc5c(nc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CC3(F)CC3)c12.
What is the InChIKey of 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one?
The InChIKey is DBFXRNPJHBFOEU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-33-25-21(13-19-20(31-25)6-10-34(27(19)36)14-18-15-38-11-9-30-18)32-26(33)22-12-17-4-3-5-23(37-2)24(17)35(22)16-28(29)7-8-28/h3-5,12-13,18,30H,6-11,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one?
2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one has a molecular weight of 518.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-fluorocyclopropyl)methyl]-7-methoxyindol-2-yl]-3-methyl-7-[[(3S)-morpholin-3-yl]methyl]-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-8-one is sourced from PubChem (CID 170338433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).