(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C18H23FN4O2 — CID 95714276

IUPAC(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFc1ccc(-n2cccn2)c(CN2CCO[C@@]3(CNCCOC3)C2)c1
InChIInChI=1S/C18H23FN4O2/c19-16-2-3-17(23-6-1-4-21-23)15(10-16)11-22-7-9-25-18(13-22)12-20-5-8-24-14-18/h1-4,6,10,20H,5,7-9,11-14H2/t18-/m0/s1
InChIKeyBTUYOCMAXAJESB-SFHVURJKSA-N
MW346.41 g/mol
LogP1.20
Rot. Bonds3

About (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 95714276) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID95714276
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESFc1ccc(-n2cccn2)c(CN2CCO[C@@]3(CNCCOC3)C2)c1
InChIInChI=1S/C18H23FN4O2/c19-16-2-3-17(23-6-1-4-21-23)15(10-16)11-22-7-9-25-18(13-22)12-20-5-8-24-14-18/h1-4,6,10,20H,5,7-9,11-14H2/t18-/m0/s1
InChIKeyBTUYOCMAXAJESB-SFHVURJKSA-N
XLogP1.20
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 95714276) is (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is Fc1ccc(-n2cccn2)c(CN2CCO[C@@]3(CNCCOC3)C2)c1.
What is the InChIKey of (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is BTUYOCMAXAJESB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-16-2-3-17(23-6-1-4-21-23)15(10-16)11-22-7-9-25-18(13-22)12-20-5-8-24-14-18/h1-4,6,10,20H,5,7-9,11-14H2/t18-/m0/s1.
What are the key properties of (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 346.41 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 95714276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).