(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C14H20FN3O2 — CID 61292545

IUPAC(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2ccnc(F)c2)CC1
InChIInChI=1S/C14H20FN3O2/c1-20-10-9-17-5-2-6-18(8-7-17)14(19)12-3-4-16-13(15)11-12/h3-4,11H,2,5-10H2,1H3
InChIKeyNQKSUZRCAUUOTN-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.01
Rot. Bonds4

About (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 61292545) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID61292545
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2ccnc(F)c2)CC1
InChIInChI=1S/C14H20FN3O2/c1-20-10-9-17-5-2-6-18(8-7-17)14(19)12-3-4-16-13(15)11-12/h3-4,11H,2,5-10H2,1H3
InChIKeyNQKSUZRCAUUOTN-UHFFFAOYSA-N
XLogP1.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131680347
(2-fluoro-4-pyridinyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 61295127
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 106993356
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103916899
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
[4-(2-methoxyethyl)piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 72900903
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
(2-methoxy-4-pyridinyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 70726421
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
(4S)-1-(2-methoxyethyl)-4-[[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]pyrrolidin-2-one
CID 124752474

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 61292545) is (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2ccnc(F)c2)CC1.
What is the InChIKey of (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NQKSUZRCAUUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-20-10-9-17-5-2-6-18(8-7-17)14(19)12-3-4-16-13(15)11-12/h3-4,11H,2,5-10H2,1H3.
What are the key properties of (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 281.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 61292545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).