N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide

C26H36FN3O2 — CID 110260534

IUPACN-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1)NC1CCCCC1
InChIInChI=1S/C26H36FN3O2/c27-22-11-9-20(10-12-22)18-30-15-5-4-8-24(26(30)32)21-13-16-29(17-14-21)19-25(31)28-23-6-2-1-3-7-23/h4-5,9-12,21,23-24H,1-3,6-8,13-19H2,(H,28,31)
InChIKeyPMLKGIXTQAMJOV-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.89
Rot. Bonds6

About N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide

N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide (PubChem CID 110260534) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide
PubChem CID110260534
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC NameN-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1)NC1CCCCC1
InChIInChI=1S/C26H36FN3O2/c27-22-11-9-20(10-12-22)18-30-15-5-4-8-24(26(30)32)21-13-16-29(17-14-21)19-25(31)28-23-6-2-1-3-7-23/h4-5,9-12,21,23-24H,1-3,6-8,13-19H2,(H,28,31)
InChIKeyPMLKGIXTQAMJOV-UHFFFAOYSA-N
XLogP3.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one
CID 92619964
1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 110260616
N-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952463
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-piperidin-1-ylacetamide
CID 25449003
N-cyclooctyl-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819460
N-cyclopropyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465367
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 63626827
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-cycloheptylacetamide
CID 46249807
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide (CID 110260534) is N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide is O=C(CN1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide?
The InChIKey is PMLKGIXTQAMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2/c27-22-11-9-20(10-12-22)18-30-15-5-4-8-24(26(30)32)21-13-16-29(17-14-21)19-25(31)28-23-6-2-1-3-7-23/h4-5,9-12,21,23-24H,1-3,6-8,13-19H2,(H,28,31).
What are the key properties of N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide?
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide has a molecular weight of 441.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 110260534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).