1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide

C20H25FN4O2 — CID 57036160

IUPAC1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide
SMILESNC(=O)C1CN(c2ccccn2)CCCN1CCCOc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O2/c21-16-6-8-17(9-7-16)27-14-4-13-24-11-3-12-25(15-18(24)20(22)26)19-5-1-2-10-23-19/h1-2,5-10,18H,3-4,11-15H2,(H2,22,26)
InChIKeyJTRBYCSMHAXTNL-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide

1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide (PubChem CID 57036160) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide
PubChem CID57036160
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide
SMILESNC(=O)C1CN(c2ccccn2)CCCN1CCCOc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O2/c21-16-6-8-17(9-7-16)27-14-4-13-24-11-3-12-25(15-18(24)20(22)26)19-5-1-2-10-23-19/h1-2,5-10,18H,3-4,11-15H2,(H2,22,26)
InChIKeyJTRBYCSMHAXTNL-UHFFFAOYSA-N
XLogP2.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
3-phenoxy-N-(1-pyridin-2-ylpiperidin-3-yl)propanamide
CID 110107081
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
2-(4-fluorophenyl)-N-[3-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 26275783
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
CID 12685674
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
2-(4-fluorophenoxy)-N-(1-pyridazin-3-ylpiperidin-3-yl)acetamide
CID 122137262
2-(4-fluorophenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 122300013
(1-pyridin-2-ylpiperidin-3-yl) cyclopropanecarboxylate
CID 166270436
ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
CID 68712964

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide (CID 57036160) is 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide is NC(=O)C1CN(c2ccccn2)CCCN1CCCOc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide?
The InChIKey is JTRBYCSMHAXTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c21-16-6-8-17(9-7-16)27-14-4-13-24-11-3-12-25(15-18(24)20(22)26)19-5-1-2-10-23-19/h1-2,5-10,18H,3-4,11-15H2,(H2,22,26).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide?
1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide is sourced from PubChem (CID 57036160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).