1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

C27H31FN2O2 — CID 110260616

IUPAC1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H31FN2O2/c28-24-12-9-21(10-13-24)11-14-26(31)29-18-15-23(16-19-29)25-8-4-5-17-30(27(25)32)20-22-6-2-1-3-7-22/h1-7,9-10,12-13,23,25H,8,11,14-20H2
InChIKeyRZVVVNQWGMJIHP-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.60
Rot. Bonds6

About 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (PubChem CID 110260616) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
PubChem CID110260616
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H31FN2O2/c28-24-12-9-21(10-13-24)11-14-26(31)29-18-15-23(16-19-29)25-8-4-5-17-30(27(25)32)20-22-6-2-1-3-7-22/h1-7,9-10,12-13,23,25H,8,11,14-20H2
InChIKeyRZVVVNQWGMJIHP-UHFFFAOYSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
CID 92631686
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369
4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32761996
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
1-ethyl-3-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidin-2-one
CID 46335586

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (CID 110260616) is 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is O=C(CCc1ccc(F)cc1)N1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The InChIKey is RZVVVNQWGMJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2/c28-24-12-9-21(10-13-24)11-14-26(31)29-18-15-23(16-19-29)25-8-4-5-17-30(27(25)32)20-22-6-2-1-3-7-22/h1-7,9-10,12-13,23,25H,8,11,14-20H2.
What are the key properties of 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one has a molecular weight of 434.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 110260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).