[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

C30H40FN3O — CID 58285076

IUPAC[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCc1cccc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5cc(C)ccc5C4)CC3)CC2)c1
InChIInChI=1S/C30H40FN3O/c1-23-5-3-6-25(19-23)21-32-17-12-30(31,13-18-32)29(35)33-15-10-28(11-16-33)34-14-4-7-26-20-24(2)8-9-27(26)22-34/h3,5-6,8-9,19-20,28H,4,7,10-18,21-22H2,1-2H3
InChIKeyKXNRNGPTUOIHHC-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.05
Rot. Bonds4

About [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (PubChem CID 58285076) has the molecular formula C30H40FN3O and a molecular weight of 477.67 g/mol. Its IUPAC name is [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
PubChem CID58285076
Molecular FormulaC30H40FN3O
Molecular Weight477.67 g/mol
Exact Mass477.32
IUPAC Name[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCc1cccc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5cc(C)ccc5C4)CC3)CC2)c1
InChIInChI=1S/C30H40FN3O/c1-23-5-3-6-25(19-23)21-32-17-12-30(31,13-18-32)29(35)33-15-10-28(11-16-33)34-14-4-7-26-20-24(2)8-9-27(26)22-34/h3,5-6,8-9,19-20,28H,4,7,10-18,21-22H2,1-2H3
InChIKeyKXNRNGPTUOIHHC-UHFFFAOYSA-N
XLogP5.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
CID 58285104
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-[(3-methylphenyl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 94024023
8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
CID 44816691
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
3-cyclopentyl-9-methyl-2,4,5,6-tetrahydro-1H-3-benzazocine;ethane
CID 143718969
N-cyclohexyl-5-methyl-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23909492
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129486667
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938039
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (CID 58285076) is [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is Cc1cccc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5cc(C)ccc5C4)CC3)CC2)c1.
What is the InChIKey of [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The InChIKey is KXNRNGPTUOIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O/c1-23-5-3-6-25(19-23)21-32-17-12-30(31,13-18-32)29(35)33-15-10-28(11-16-33)34-14-4-7-26-20-24(2)8-9-27(26)22-34/h3,5-6,8-9,19-20,28H,4,7,10-18,21-22H2,1-2H3.
What are the key properties of [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
[4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone has a molecular weight of 477.67 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[(3-methylphenyl)methyl]piperidin-4-yl]-[4-(7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58285076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).