(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide

C12H23FN2O — CID 58932188

IUPAC(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide
SMILESCNC(=O)[C@@H]1CCC(CCCCF)CCN1
InChIInChI=1S/C12H23FN2O/c1-14-12(16)11-6-5-10(7-9-15-11)4-2-3-8-13/h10-11,15H,2-9H2,1H3,(H,14,16)/t10?,11-/m0/s1
InChIKeyNHIWWVLNACEBGE-DTIOYNMSSA-N
MW230.33 g/mol
LogP1.63
Rot. Bonds5

About (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide

(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide (PubChem CID 58932188) has the molecular formula C12H23FN2O and a molecular weight of 230.33 g/mol. Its IUPAC name is (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide
PubChem CID58932188
Molecular FormulaC12H23FN2O
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide
SMILESCNC(=O)[C@@H]1CCC(CCCCF)CCN1
InChIInChI=1S/C12H23FN2O/c1-14-12(16)11-6-5-10(7-9-15-11)4-2-3-8-13/h10-11,15H,2-9H2,1H3,(H,14,16)/t10?,11-/m0/s1
InChIKeyNHIWWVLNACEBGE-DTIOYNMSSA-N
XLogP1.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide?
The IUPAC name of (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide (CID 58932188) is (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide.
What is the SMILES notation for (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide?
The canonical SMILES for (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide is CNC(=O)[C@@H]1CCC(CCCCF)CCN1.
What is the InChIKey of (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide?
The InChIKey is NHIWWVLNACEBGE-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H23FN2O/c1-14-12(16)11-6-5-10(7-9-15-11)4-2-3-8-13/h10-11,15H,2-9H2,1H3,(H,14,16)/t10?,11-/m0/s1.
What are the key properties of (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide?
(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide has a molecular weight of 230.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide is sourced from PubChem (CID 58932188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).