1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one

C14H17NO — CID 135044353

IUPAC1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
SMILESC[C@@H](c1ccccc1)N1CCC=CCC1=O
InChIInChI=1S/C14H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14(15)16/h2-6,8-9,12H,7,10-11H2,1H3/t12-/m0/s1
InChIKeyKDLIRKAYQSEMRI-LBPRGKRZSA-N
MW215.30 g/mol
LogP2.93
Rot. Bonds2

About 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one

1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one (PubChem CID 135044353) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
PubChem CID135044353
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
SMILESC[C@@H](c1ccccc1)N1CCC=CCC1=O
InChIInChI=1S/C14H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14(15)16/h2-6,8-9,12H,7,10-11H2,1H3/t12-/m0/s1
InChIKeyKDLIRKAYQSEMRI-LBPRGKRZSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 15468712
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
4-(1-fluoroethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945362
4-[(1S)-1-aminoethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118476453
4-[(1S)-1-aminoethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 66713329
4-(1-aminoethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 54042387
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
3-[1-(2-methylphenyl)ethyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11695230
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one (CID 135044353) is 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one is C[C@@H](c1ccccc1)N1CCC=CCC1=O.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one?
The InChIKey is KDLIRKAYQSEMRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14(15)16/h2-6,8-9,12H,7,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one?
1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one has a molecular weight of 215.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 135044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).