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

C18H21ClFN3 — CID 56886461

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)ccn1
InChIInChI=1S/C18H21ClFN3/c1-14-12-15(6-7-21-14)23-9-3-8-22(10-11-23)13-16-17(19)4-2-5-18(16)20/h2,4-7,12H,3,8-11,13H2,1H3
InChIKeyIWTPKAHNUWWYPQ-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.89
Rot. Bonds3

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

1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 56886461) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID56886461
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)ccn1
InChIInChI=1S/C18H21ClFN3/c1-14-12-15(6-7-21-14)23-9-3-8-22(10-11-23)13-16-17(19)4-2-5-18(16)20/h2,4-7,12H,3,8-11,13H2,1H3
InChIKeyIWTPKAHNUWWYPQ-UHFFFAOYSA-N
XLogP3.89
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601695
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-(3,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22198709
1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 56893832
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135106341

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (CID 56886461) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is Cc1cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)ccn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is IWTPKAHNUWWYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3/c1-14-12-15(6-7-21-14)23-9-3-8-22(10-11-23)13-16-17(19)4-2-5-18(16)20/h2,4-7,12H,3,8-11,13H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 333.84 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 56886461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).