[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C32H42FN7O3 — CID 155030949

IUPAC[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESC=N/C=C(/C1=CCCN(C(=O)C2CCN(C3CCOCC3)CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C32H42FN7O3/c1-34-19-27(31-37-36-22-40(31)21-35-20-28-26-11-18-43-30(26)5-4-29(28)33)23-3-2-12-39(15-6-23)32(41)24-7-13-38(14-8-24)25-9-16-42-17-10-25/h3-5,19,22,24-25,35H,1-2,6-18,20-21H2/b27-19-
InChIKeyJPALUJZQADUPAP-DIBXZPPDSA-N
MW591.73 g/mol
LogP3.58
Rot. Bonds9

About [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 155030949) has the molecular formula C32H42FN7O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
PubChem CID155030949
Molecular FormulaC32H42FN7O3
Molecular Weight591.73 g/mol
Exact Mass591.33
IUPAC Name[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESC=N/C=C(/C1=CCCN(C(=O)C2CCN(C3CCOCC3)CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C32H42FN7O3/c1-34-19-27(31-37-36-22-40(31)21-35-20-28-26-11-18-43-30(26)5-4-29(28)33)23-3-2-12-39(15-6-23)32(41)24-7-13-38(14-8-24)25-9-16-42-17-10-25/h3-5,19,22,24-25,35H,1-2,6-18,20-21H2/b27-19-
InChIKeyJPALUJZQADUPAP-DIBXZPPDSA-N
XLogP3.58
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 155030949) is [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is C=N/C=C(/C1=CCCN(C(=O)C2CCN(C3CCOCC3)CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2.
What is the InChIKey of [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The InChIKey is JPALUJZQADUPAP-DIBXZPPDSA-N. The full InChI is InChI=1S/C32H42FN7O3/c1-34-19-27(31-37-36-22-40(31)21-35-20-28-26-11-18-43-30(26)5-4-29(28)33)23-3-2-12-39(15-6-23)32(41)24-7-13-38(14-8-24)25-9-16-42-17-10-25/h3-5,19,22,24-25,35H,1-2,6-18,20-21H2/b27-19-.
What are the key properties of [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 591.73 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155030949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).