(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone

C22H28FN3O2 — CID 131681549

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H28FN3O2/c1-16-20(17(2)28-24-16)21(27)25-11-4-8-22(10-13-25)9-5-12-26(22)15-18-6-3-7-19(23)14-18/h3,6-7,14H,4-5,8-13,15H2,1-2H3
InChIKeyNTNHLORCUDGROV-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.09
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone (PubChem CID 131681549) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
PubChem CID131681549
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H28FN3O2/c1-16-20(17(2)28-24-16)21(27)25-11-4-8-22(10-13-25)9-5-12-26(22)15-18-6-3-7-19(23)14-18/h3,6-7,14H,4-5,8-13,15H2,1-2H3
InChIKeyNTNHLORCUDGROV-UHFFFAOYSA-N
XLogP4.09
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-[1-(oxolan-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131679299
(5R)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3235333
(3-fluorophenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134078359
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
1-[(3-fluorophenyl)methyl]-N-phenyl-1,9-diazaspiro[4.5]decane-9-carboxamide
CID 134070879
(5R)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373555
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131687377
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26395765
(3-fluorophenyl)-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97396880
1-benzyl-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623129
N-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 71935038
1-[1-[(4-chloro-3-methylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 145315822

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone (CID 131681549) is (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone is Cc1noc(C)c1C(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone?
The InChIKey is NTNHLORCUDGROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-16-20(17(2)28-24-16)21(27)25-11-4-8-22(10-13-25)9-5-12-26(22)15-18-6-3-7-19(23)14-18/h3,6-7,14H,4-5,8-13,15H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone has a molecular weight of 385.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone is sourced from PubChem (CID 131681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).