[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone

C23H28FN3O3 — CID 171910976

IUPAC[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(CN2CCC3(CC2)CC(O)CN(C(=O)c2cccnc2)C3)c(F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-5-4-18(21(24)11-20)14-26-9-6-23(7-10-26)12-19(28)15-27(16-23)22(29)17-3-2-8-25-13-17/h2-5,8,11,13,19,28H,6-7,9-10,12,14-16H2,1H3
InChIKeyBTVIYVIPANJYKR-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.72
Rot. Bonds4

About [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone

[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone (PubChem CID 171910976) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
PubChem CID171910976
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(CN2CCC3(CC2)CC(O)CN(C(=O)c2cccnc2)C3)c(F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-5-4-18(21(24)11-20)14-26-9-6-23(7-10-26)12-19(28)15-27(16-23)22(29)17-3-2-8-25-13-17/h2-5,8,11,13,19,28H,6-7,9-10,12,14-16H2,1H3
InChIKeyBTVIYVIPANJYKR-UHFFFAOYSA-N
XLogP2.72
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone (CID 171910976) is [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone is COc1ccc(CN2CCC3(CC2)CC(O)CN(C(=O)c2cccnc2)C3)c(F)c1.
What is the InChIKey of [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
The InChIKey is BTVIYVIPANJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-30-20-5-4-18(21(24)11-20)14-26-9-6-23(7-10-26)12-19(28)15-27(16-23)22(29)17-3-2-8-25-13-17/h2-5,8,11,13,19,28H,6-7,9-10,12,14-16H2,1H3.
What are the key properties of [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone?
[9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone has a molecular weight of 413.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 171910976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).