1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane

C20H27FN4O — CID 56884854

IUPAC1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane
SMILESCOCCc1ncc(CN2CCCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C20H27FN4O/c1-26-12-7-20-22-13-17(14-23-20)15-24-8-4-9-25(11-10-24)16-18-5-2-3-6-19(18)21/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3
InChIKeyFKDZKEWZFMXNIH-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.51
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane

1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane (PubChem CID 56884854) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane
PubChem CID56884854
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane
SMILESCOCCc1ncc(CN2CCCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C20H27FN4O/c1-26-12-7-20-22-13-17(14-23-20)15-24-8-4-9-25(11-10-24)16-18-5-2-3-6-19(18)21/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3
InChIKeyFKDZKEWZFMXNIH-UHFFFAOYSA-N
XLogP2.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethyl)-5-[[4-[(1-phenylcyclopropyl)methyl]piperazin-1-yl]methyl]pyrimidine;hydrochloride
CID 171667239
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-cyclopentyl-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperazin-2-one
CID 46981106
N-[(2-fluorophenyl)methyl]-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 16673149
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 156595577
4-[1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-yl]morpholine
CID 56881417
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133369822
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane (CID 56884854) is 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane is COCCc1ncc(CN2CCCN(Cc3ccccc3F)CC2)cn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane?
The InChIKey is FKDZKEWZFMXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-26-12-7-20-22-13-17(14-23-20)15-24-8-4-9-25(11-10-24)16-18-5-2-3-6-19(18)21/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane?
1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane has a molecular weight of 358.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 56884854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).