(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

C20H29FN2O2 — CID 97472068

IUPAC(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cc1
InChIInChI=1S/C20H29FN2O2/c21-18-3-1-17(2-4-18)13-22-9-12-25-16-20(14-22)7-8-23(15-20)19-5-10-24-11-6-19/h1-4,19H,5-16H2/t20-/m0/s1
InChIKeyIKOZMKMLIKDVEA-FQEVSTJZSA-N
MW348.46 g/mol
LogP2.53
Rot. Bonds3

About (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472068) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472068
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESFc1ccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cc1
InChIInChI=1S/C20H29FN2O2/c21-18-3-1-17(2-4-18)13-22-9-12-25-16-20(14-22)7-8-23(15-20)19-5-10-24-11-6-19/h1-4,19H,5-16H2/t20-/m0/s1
InChIKeyIKOZMKMLIKDVEA-FQEVSTJZSA-N
XLogP2.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472068) is (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is Fc1ccc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cc1.
What is the InChIKey of (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is IKOZMKMLIKDVEA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29FN2O2/c21-18-3-1-17(2-4-18)13-22-9-12-25-16-20(14-22)7-8-23(15-20)19-5-10-24-11-6-19/h1-4,19H,5-16H2/t20-/m0/s1.
What are the key properties of (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 348.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).