2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol

C23H30FN3O2 — CID 142313431

IUPAC2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol
SMILESCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1
InChIInChI=1S/C23H30FN3O2/c1-18-5-9-25-21(15-18)27-12-14-29-23(17-27)7-10-26(11-8-23)16-20-4-2-3-19(6-13-28)22(20)24/h2-5,9,15,28H,6-8,10-14,16-17H2,1H3
InChIKeyFFCUFXOQTJPOSA-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol

2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol (PubChem CID 142313431) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol
PubChem CID142313431
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol
SMILESCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1
InChIInChI=1S/C23H30FN3O2/c1-18-5-9-25-21(15-18)27-12-14-29-23(17-27)7-10-26(11-8-23)16-20-4-2-3-19(6-13-28)22(20)24/h2-5,9,15,28H,6-8,10-14,16-17H2,1H3
InChIKeyFFCUFXOQTJPOSA-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol (CID 142313431) is 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol is Cc1ccnc(N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)c1.
What is the InChIKey of 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol?
The InChIKey is FFCUFXOQTJPOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-18-5-9-25-21(15-18)27-12-14-29-23(17-27)7-10-26(11-8-23)16-20-4-2-3-19(6-13-28)22(20)24/h2-5,9,15,28H,6-8,10-14,16-17H2,1H3.
What are the key properties of 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol?
2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol has a molecular weight of 399.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 142313431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).