[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol

C23H30FN3O2 — CID 130223130

IUPAC[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol
SMILESCC1CN(C(O)c2ccccc2)CC2(CCN(CCc3ccc(F)cn3)CC2)O1
InChIInChI=1S/C23H30FN3O2/c1-18-16-27(22(28)19-5-3-2-4-6-19)17-23(29-18)10-13-26(14-11-23)12-9-21-8-7-20(24)15-25-21/h2-8,15,18,22,28H,9-14,16-17H2,1H3
InChIKeyKRAPUHAMQSDGFZ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.01
Rot. Bonds5

About [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol

[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol (PubChem CID 130223130) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol
PubChem CID130223130
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol
SMILESCC1CN(C(O)c2ccccc2)CC2(CCN(CCc3ccc(F)cn3)CC2)O1
InChIInChI=1S/C23H30FN3O2/c1-18-16-27(22(28)19-5-3-2-4-6-19)17-23(29-18)10-13-26(14-11-23)12-9-21-8-7-20(24)15-25-21/h2-8,15,18,22,28H,9-14,16-17H2,1H3
InChIKeyKRAPUHAMQSDGFZ-UHFFFAOYSA-N
XLogP3.01
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol?
The IUPAC name of [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol (CID 130223130) is [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol.
What is the SMILES notation for [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol?
The canonical SMILES for [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol is CC1CN(C(O)c2ccccc2)CC2(CCN(CCc3ccc(F)cn3)CC2)O1.
What is the InChIKey of [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol?
The InChIKey is KRAPUHAMQSDGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-18-16-27(22(28)19-5-3-2-4-6-19)17-23(29-18)10-13-26(14-11-23)12-9-21-8-7-20(24)15-25-21/h2-8,15,18,22,28H,9-14,16-17H2,1H3.
What are the key properties of [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol?
[9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol has a molecular weight of 399.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanol is sourced from PubChem (CID 130223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).