1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C16H22F2N2O2 — CID 50975913

IUPAC1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-12-4-5-14(17)13(16(12)18)10-19-6-3-7-20(9-8-19)15(21)11-22-2/h4-5H,3,6-11H2,1-2H3
InChIKeyBMIKAHYZHUNZHX-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.95
Rot. Bonds4

About 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 50975913) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID50975913
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-12-4-5-14(17)13(16(12)18)10-19-6-3-7-20(9-8-19)15(21)11-22-2/h4-5H,3,6-11H2,1-2H3
InChIKeyBMIKAHYZHUNZHX-UHFFFAOYSA-N
XLogP1.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3234384
9-Benzyl-2-[(2,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134809689
2-methoxy-N,2-dimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446750
(2R)-1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 44461987
4-[[4-(2-Propan-2-yloxyacetyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 48133112
N-isopropyl-2-(2-methoxyethoxy)-N-(3-methylbenzyl)acetamide
CID 50980674
N-[(3,4-difluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 51076668
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-ethoxypropanamide
CID 51129060
3-[2-[4-[(2-Fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53588729
N-[(4-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636060
1-Acetyl-4-[4-fluoro-3-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70716248
1-(2-Fluorobenzyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane
CID 70782700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 50975913) is 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2c(F)ccc(C)c2F)CC1.
What is the InChIKey of 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is BMIKAHYZHUNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-12-4-5-14(17)13(16(12)18)10-19-6-3-7-20(9-8-19)15(21)11-22-2/h4-5H,3,6-11H2,1-2H3.
What are the key properties of 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 312.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 50975913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).