(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone

C16H22ClFN2O3 — CID 137345496

IUPAC(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCCN(CCOCCO)CC1
InChIInChI=1S/C16H22ClFN2O3/c17-13-3-1-4-14(18)15(13)16(22)20-6-2-5-19(7-8-20)9-11-23-12-10-21/h1,3-4,21H,2,5-12H2
InChIKeyZAGSQSVGBROKBJ-UHFFFAOYSA-N
MW344.81 g/mol
LogP1.64
Rot. Bonds6

About (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137345496) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID137345496
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Name(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCCN(CCOCCO)CC1
InChIInChI=1S/C16H22ClFN2O3/c17-13-3-1-4-14(18)15(13)16(22)20-6-2-5-19(7-8-20)9-11-23-12-10-21/h1,3-4,21H,2,5-12H2
InChIKeyZAGSQSVGBROKBJ-UHFFFAOYSA-N
XLogP1.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808641

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone (CID 137345496) is (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone is O=C(c1c(F)cccc1Cl)N1CCCN(CCOCCO)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZAGSQSVGBROKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c17-13-3-1-4-14(18)15(13)16(22)20-6-2-5-19(7-8-20)9-11-23-12-10-21/h1,3-4,21H,2,5-12H2.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 344.81 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).