[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C19H27F2N3O4 — CID 172884504

IUPAC[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2
InChIInChI=1S/C19H27F2N3O4/c1-14-16(26-13-22-14)17(25)24-8-10-28-19(12-24)11-23(7-2-9-27-19)15-3-5-18(20,21)6-4-15/h13,15H,2-12H2,1H3
InChIKeyACDOXIZKTCVKQG-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.45
Rot. Bonds2

About [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 172884504) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID172884504
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2
InChIInChI=1S/C19H27F2N3O4/c1-14-16(26-13-22-14)17(25)24-8-10-28-19(12-24)11-23(7-2-9-27-19)15-3-5-18(20,21)6-4-15/h13,15H,2-12H2,1H3
InChIKeyACDOXIZKTCVKQG-UHFFFAOYSA-N
XLogP2.45
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118740323
[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124041502
[4-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124051015
(4-methyl-1,3-oxazol-5-yl)-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 164636294
4-[4-Fluoro-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carbonyl]morpholine
CID 124078981
(4-Methyl-1,3-oxazol-5-yl)-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 126815716
4-[3-Fluoro-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carbonyl]morpholine
CID 132436402
4-(difluoromethyl)-N-methyl-N-(oxan-3-yl)-1,3-oxazole-5-carboxamide
CID 137956329
1,1,1-Trifluoropropan-2-yl 1-(4-methyl-1,3-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161523606
2,2-Difluoro-1-[10-(4-methyl-1,3-oxazole-5-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 171318317
[4-(1-Fluorocyclopropanecarbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 171318319
Azepan-1-yl-(4-methyl-1,3-oxazol-5-yl)methanone
CID 84357395

Frequently Asked Questions

What is the IUPAC name of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 172884504) is [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2.
What is the InChIKey of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is ACDOXIZKTCVKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-14-16(26-13-22-14)17(25)24-8-10-28-19(12-24)11-23(7-2-9-27-19)15-3-5-18(20,21)6-4-15/h13,15H,2-12H2,1H3.
What are the key properties of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 399.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 172884504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).