N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide

C17H22N2O3 — CID 11243577

IUPACN-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide
SMILESO=C(CCC1=CCCCN(CCc2ccccc2)C1=O)NO
InChIInChI=1S/C17H22N2O3/c20-16(18-22)10-9-15-8-4-5-12-19(17(15)21)13-11-14-6-2-1-3-7-14/h1-3,6-8,22H,4-5,9-13H2,(H,18,20)
InChIKeySWBUOTLPANPLLM-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.06
Rot. Bonds6

About N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide

N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 11243577) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

Compound NameN-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide
PubChem CID11243577
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide
SMILESO=C(CCC1=CCCCN(CCc2ccccc2)C1=O)NO
InChIInChI=1S/C17H22N2O3/c20-16(18-22)10-9-15-8-4-5-12-19(17(15)21)13-11-14-6-2-1-3-7-14/h1-3,6-8,22H,4-5,9-13H2,(H,18,20)
InChIKeySWBUOTLPANPLLM-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide?
The IUPAC name of N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide (CID 11243577) is N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide.
What is the SMILES notation for N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide?
The canonical SMILES for N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide is O=C(CCC1=CCCCN(CCc2ccccc2)C1=O)NO.
What is the InChIKey of N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide?
The InChIKey is SWBUOTLPANPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(18-22)10-9-15-8-4-5-12-19(17(15)21)13-11-14-6-2-1-3-7-14/h1-3,6-8,22H,4-5,9-13H2,(H,18,20).
What are the key properties of N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide?
N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 302.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 11243577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).