[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate

C25H28FN5O4 — CID 90981021

IUPAC[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
SMILESCNC(O)c1cc(COC(=O)NC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1
InChIInChI=1S/C25H28FN5O4/c1-27-23(32)21-10-20(35-30-21)14-34-24(33)29-19-11-25(12-19)8-9-31(15-25)22-7-4-17(13-28-22)16-2-5-18(26)6-3-16/h2-7,10,13,19,23,27,32H,8-9,11-12,14-15H2,1H3,(H,29,33)
InChIKeyRPQMULQTNQUBQG-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.37
Rot. Bonds7

About [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate

[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate (PubChem CID 90981021) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
PubChem CID90981021
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
SMILESCNC(O)c1cc(COC(=O)NC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1
InChIInChI=1S/C25H28FN5O4/c1-27-23(32)21-10-20(35-30-21)14-34-24(33)29-19-11-25(12-19)8-9-31(15-25)22-7-4-17(13-28-22)16-2-5-18(26)6-3-16/h2-7,10,13,19,23,27,32H,8-9,11-12,14-15H2,1H3,(H,29,33)
InChIKeyRPQMULQTNQUBQG-UHFFFAOYSA-N
XLogP3.37
TPSA112.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate?
The IUPAC name of [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate (CID 90981021) is [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate.
What is the SMILES notation for [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate?
The canonical SMILES for [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate is CNC(O)c1cc(COC(=O)NC2CC3(CCN(c4ccc(-c5ccc(F)cc5)cn4)C3)C2)on1.
What is the InChIKey of [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate?
The InChIKey is RPQMULQTNQUBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-27-23(32)21-10-20(35-30-21)14-34-24(33)29-19-11-25(12-19)8-9-31(15-25)22-7-4-17(13-28-22)16-2-5-18(26)6-3-16/h2-7,10,13,19,23,27,32H,8-9,11-12,14-15H2,1H3,(H,29,33).
What are the key properties of [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate?
[3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate has a molecular weight of 481.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(methylamino)methyl]-1,2-oxazol-5-yl]methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate is sourced from PubChem (CID 90981021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).