1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

C18H21F2N3 — CID 3330393

IUPAC1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2ccc(F)cc2F)N2CCCNCC2)n1
InChIInChI=1S/C18H21F2N3/c1-13-4-2-5-17(22-13)18(23-10-3-8-21-9-11-23)15-7-6-14(19)12-16(15)20/h2,4-7,12,18,21H,3,8-11H2,1H3
InChIKeyNRQUQNQYICJICX-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 3330393) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID3330393
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2ccc(F)cc2F)N2CCCNCC2)n1
InChIInChI=1S/C18H21F2N3/c1-13-4-2-5-17(22-13)18(23-10-3-8-21-9-11-23)15-7-6-14(19)12-16(15)20/h2,4-7,12,18,21H,3,8-11H2,1H3
InChIKeyNRQUQNQYICJICX-UHFFFAOYSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(2,4-difluorophenyl)-(2,4-dimethylphenyl)methyl]-1,4-diazepane
CID 5130926
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4637236
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3579237
1-[(6-methyl-2-pyridinyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3816989
1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 5091302
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(6-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperazine
CID 5023904
1-[(2,4-difluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 5211838
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-[(2,4-difluorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3970423

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 3330393) is 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1cccc(C(c2ccc(F)cc2F)N2CCCNCC2)n1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is NRQUQNQYICJICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3/c1-13-4-2-5-17(22-13)18(23-10-3-8-21-9-11-23)15-7-6-14(19)12-16(15)20/h2,4-7,12,18,21H,3,8-11H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 317.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3330393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).