[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone

C28H33F2N3O2 — CID 123496128

IUPAC[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone
SMILESCC1=CN(Cc2ccccc2-c2ccc(F)cc2F)C(C(=O)N2CCC(NCCO)CC2)=CCC1
InChIInChI=1S/C28H33F2N3O2/c1-20-5-4-8-27(28(35)32-14-11-23(12-15-32)31-13-16-34)33(18-20)19-21-6-2-3-7-24(21)25-10-9-22(29)17-26(25)30/h2-3,6-10,17-18,23,31,34H,4-5,11-16,19H2,1H3
InChIKeyGPWFOQXSERSCOU-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.59
Rot. Bonds7

About [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone

[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone (PubChem CID 123496128) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone
PubChem CID123496128
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone
SMILESCC1=CN(Cc2ccccc2-c2ccc(F)cc2F)C(C(=O)N2CCC(NCCO)CC2)=CCC1
InChIInChI=1S/C28H33F2N3O2/c1-20-5-4-8-27(28(35)32-14-11-23(12-15-32)31-13-16-34)33(18-20)19-21-6-2-3-7-24(21)25-10-9-22(29)17-26(25)30/h2-3,6-10,17-18,23,31,34H,4-5,11-16,19H2,1H3
InChIKeyGPWFOQXSERSCOU-UHFFFAOYSA-N
XLogP4.59
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone with MolForge

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Related Compounds

[1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone
CID 123390680
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one
CID 144754890
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108560102
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
4-[2-(2-methylphenyl)ethylamino]piperidine-1-carboxamide
CID 79762949
(3,5-difluorophenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 60818593
[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]-(furan-2-yl)methanone
CID 56814831
N-[[2-(2-chloro-4-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 115504969
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]propanamide
CID 108562134
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559484

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone?
The IUPAC name of [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone (CID 123496128) is [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone is CC1=CN(Cc2ccccc2-c2ccc(F)cc2F)C(C(=O)N2CCC(NCCO)CC2)=CCC1.
What is the InChIKey of [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone?
The InChIKey is GPWFOQXSERSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-20-5-4-8-27(28(35)32-14-11-23(12-15-32)31-13-16-34)33(18-20)19-21-6-2-3-7-24(21)25-10-9-22(29)17-26(25)30/h2-3,6-10,17-18,23,31,34H,4-5,11-16,19H2,1H3.
What are the key properties of [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone?
[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone has a molecular weight of 481.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 123496128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).