5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide

C14H19BrN2O3 — CID 154835150

IUPAC5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1coc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-12-9-11(10-20-12)14(19)16-6-4-8-17-7-3-1-2-5-13(17)18/h9-10H,1-8H2,(H,16,19)
InChIKeyOHCVNNXWIQCSEP-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.56
Rot. Bonds5

About 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide

5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide (PubChem CID 154835150) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
PubChem CID154835150
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1=O)c1coc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-12-9-11(10-20-12)14(19)16-6-4-8-17-7-3-1-2-5-13(17)18/h9-10H,1-8H2,(H,16,19)
InChIKeyOHCVNNXWIQCSEP-UHFFFAOYSA-N
XLogP2.56
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
5-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 2532950
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
4-bromo-3,5-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 36839856
N-[2-(2-oxoazepan-1-yl)ethyl]furan-3-carboxamide
CID 39514014
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 134046699
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-3-carboxamide
CID 2225281
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055052

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide (CID 154835150) is 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide is O=C(NCCCN1CCCCCC1=O)c1coc(Br)c1.
What is the InChIKey of 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide?
The InChIKey is OHCVNNXWIQCSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-9-11(10-20-12)14(19)16-6-4-8-17-7-3-1-2-5-13(17)18/h9-10H,1-8H2,(H,16,19).
What are the key properties of 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide?
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide is sourced from PubChem (CID 154835150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).