[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone

C28H27F2N3O3 — CID 68559094

IUPAC[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone
SMILESCOc1c(F)cc(Cc2nc3c(c4c2[nH]c2ccccc24)CCN(C(=O)[C@@H]2CCC[C@@H]2O)C3)cc1F
InChIInChI=1S/C28H27F2N3O3/c1-36-27-19(29)11-15(12-20(27)30)13-22-26-25(16-5-2-3-7-21(16)32-26)17-9-10-33(14-23(17)31-22)28(35)18-6-4-8-24(18)34/h2-3,5,7,11-12,18,24,32,34H,4,6,8-10,13-14H2,1H3/t18-,24+/m1/s1
InChIKeyJAOXUPQAMNGVRF-KOSHJBKYSA-N
MW491.54 g/mol
LogP4.64
Rot. Bonds4

About [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone

[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone (PubChem CID 68559094) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone.

Molecular Properties

Compound Name[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone
PubChem CID68559094
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone
SMILESCOc1c(F)cc(Cc2nc3c(c4c2[nH]c2ccccc24)CCN(C(=O)[C@@H]2CCC[C@@H]2O)C3)cc1F
InChIInChI=1S/C28H27F2N3O3/c1-36-27-19(29)11-15(12-20(27)30)13-22-26-25(16-5-2-3-7-21(16)32-26)17-9-10-33(14-23(17)31-22)28(35)18-6-4-8-24(18)34/h2-3,5,7,11-12,18,24,32,34H,4,6,8-10,13-14H2,1H3/t18-,24+/m1/s1
InChIKeyJAOXUPQAMNGVRF-KOSHJBKYSA-N
XLogP4.64
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone?
The IUPAC name of [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone (CID 68559094) is [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone.
What is the SMILES notation for [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone?
The canonical SMILES for [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone is COc1c(F)cc(Cc2nc3c(c4c2[nH]c2ccccc24)CCN(C(=O)[C@@H]2CCC[C@@H]2O)C3)cc1F.
What is the InChIKey of [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone?
The InChIKey is JAOXUPQAMNGVRF-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-36-27-19(29)11-15(12-20(27)30)13-22-26-25(16-5-2-3-7-21(16)32-26)17-9-10-33(14-23(17)31-22)28(35)18-6-4-8-24(18)34/h2-3,5,7,11-12,18,24,32,34H,4,6,8-10,13-14H2,1H3/t18-,24+/m1/s1.
What are the key properties of [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone?
[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone has a molecular weight of 491.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4,7-tetrahydroindolo[2,3-c][1,7]naphthyridin-3-yl]-[(1R,2S)-2-hydroxycyclopentyl]methanone is sourced from PubChem (CID 68559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).