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

C16H23FN2O3 — CID 111439517

IUPAC(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(CCOCCO)CC1
InChIInChI=1S/C16H23FN2O3/c17-15-4-1-3-14(13-15)16(21)19-6-2-5-18(7-8-19)9-11-22-12-10-20/h1,3-4,13,20H,2,5-12H2
InChIKeyGHTNCPBSKXTZRD-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.98
Rot. Bonds6

About (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone

(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 111439517) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID111439517
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(CCOCCO)CC1
InChIInChI=1S/C16H23FN2O3/c17-15-4-1-3-14(13-15)16(21)19-6-2-5-18(7-8-19)9-11-22-12-10-20/h1,3-4,13,20H,2,5-12H2
InChIKeyGHTNCPBSKXTZRD-UHFFFAOYSA-N
XLogP0.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.98
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-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone (CID 111439517) is (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCN(CCOCCO)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is GHTNCPBSKXTZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c17-15-4-1-3-14(13-15)16(21)19-6-2-5-18(7-8-19)9-11-22-12-10-20/h1,3-4,13,20H,2,5-12H2.
What are the key properties of (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 310.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 111439517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).