[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C18H27F2N3O2 — CID 135116320

IUPAC[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1
InChIInChI=1S/C18H27F2N3O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15/h15H,3-12H2,1-2H3
InChIKeyBAWLJKQVJDHOES-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.26
Rot. Bonds3

About [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 135116320) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID135116320
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1
InChIInChI=1S/C18H27F2N3O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15/h15H,3-12H2,1-2H3
InChIKeyBAWLJKQVJDHOES-UHFFFAOYSA-N
XLogP3.26
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

US11142526, Example 128
CID 137532947
(2,4-Dimethyl-1,3-oxazol-5-yl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 71926645
(2,4-Dimethyl-1,3-oxazol-5-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 75423546
1-[4-(2,4-Dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 75423554
(3S)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-N,N-dimethylazepan-3-amine
CID 70774249
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 119043545
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3S)-3-propan-2-yl-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124291679
N-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dimethyl-N-propan-2-yl-1,3-oxazole-5-carboxamide
CID 126800338
(4-methyl-1,3-oxazol-5-yl)-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 164636294
4-methyl-2-(2-methylpropyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxamide
CID 91652142
1-[(2-Ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 124207218
(2,4-Dimethyl-1,3-oxazol-5-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
CID 126799407

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 135116320) is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1.
What is the InChIKey of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is BAWLJKQVJDHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15/h15H,3-12H2,1-2H3.
What are the key properties of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 355.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 135116320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).