[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

C29H39FN4O — CID 58285104

IUPAC[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)CCC2
InChIInChI=1S/C29H39FN4O/c1-22-7-8-24-5-3-13-34(21-25(24)18-22)27-9-14-33(15-10-27)28(35)29(30)11-16-32(17-12-29)20-23-4-2-6-26(31)19-23/h2,4,6-8,18-19,27H,3,5,9-17,20-21,31H2,1H3
InChIKeyYYKRSJMPCCFJSG-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.32
Rot. Bonds4

About [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (PubChem CID 58285104) has the molecular formula C29H39FN4O and a molecular weight of 478.66 g/mol. Its IUPAC name is [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
PubChem CID58285104
Molecular FormulaC29H39FN4O
Molecular Weight478.66 g/mol
Exact Mass478.31
IUPAC Name[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)CCC2
InChIInChI=1S/C29H39FN4O/c1-22-7-8-24-5-3-13-34(21-25(24)18-22)27-9-14-33(15-10-27)28(35)29(30)11-16-32(17-12-29)20-23-4-2-6-26(31)19-23/h2,4,6-8,18-19,27H,3,5,9-17,20-21,31H2,1H3
InChIKeyYYKRSJMPCCFJSG-UHFFFAOYSA-N
XLogP4.32
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [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) is [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)CCC2.
What is the InChIKey of [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The InChIKey is YYKRSJMPCCFJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O/c1-22-7-8-24-5-3-13-34(21-25(24)18-22)27-9-14-33(15-10-27)28(35)29(30)11-16-32(17-12-29)20-23-4-2-6-26(31)19-23/h2,4,6-8,18-19,27H,3,5,9-17,20-21,31H2,1H3.
What are the key properties of [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
[1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone has a molecular weight of 478.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-aminophenyl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58285104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).