N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide

C13H18BrN3O2 — CID 146092165

IUPACN-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(Nc1ccncc1Br)N1CCCC(CO)CC1
InChIInChI=1S/C13H18BrN3O2/c14-11-8-15-5-3-12(11)16-13(19)17-6-1-2-10(9-18)4-7-17/h3,5,8,10,18H,1-2,4,6-7,9H2,(H,15,16,19)
InChIKeyZEJJQCFEWGGPMS-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.47
Rot. Bonds2

About N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide

N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide (PubChem CID 146092165) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide
PubChem CID146092165
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(Nc1ccncc1Br)N1CCCC(CO)CC1
InChIInChI=1S/C13H18BrN3O2/c14-11-8-15-5-3-12(11)16-13(19)17-6-1-2-10(9-18)4-7-17/h3,5,8,10,18H,1-2,4,6-7,9H2,(H,15,16,19)
InChIKeyZEJJQCFEWGGPMS-UHFFFAOYSA-N
XLogP2.47
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-4-pyridinyl)-4-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 136521848
N-(3-bromo-4-pyridinyl)-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 127788298
N-[2-(4-bromopyrazol-1-yl)phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51118797
(3S)-N-(2-bromophenyl)-3-ethylpiperidine-1-carboxamide
CID 51944008
2-[1-[(2-bromophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608695
N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 103886195
4-[2-(methylamino)-2-oxoethyl]-N-(3-methyl-4-pyridinyl)piperidine-1-carboxamide
CID 138042028
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
(4S)-N-(1-cyclohexylpyrazol-3-yl)-4-(hydroxymethyl)azepane-1-carboxamide
CID 164635885
4-(hydroxymethyl)-N-methylazepane-1-carboxamide
CID 130892258
[4-(hydroxymethyl)piperidin-1-yl]-[4-(propylamino)-3-pyridinyl]methanone
CID 81234775
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide (CID 146092165) is N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide is O=C(Nc1ccncc1Br)N1CCCC(CO)CC1.
What is the InChIKey of N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide?
The InChIKey is ZEJJQCFEWGGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-11-8-15-5-3-12(11)16-13(19)17-6-1-2-10(9-18)4-7-17/h3,5,8,10,18H,1-2,4,6-7,9H2,(H,15,16,19).
What are the key properties of N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide?
N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-pyridinyl)-4-(hydroxymethyl)azepane-1-carboxamide is sourced from PubChem (CID 146092165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).