1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

C37H41FN4O3 — CID 23598598

IUPAC1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIInChI=1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)
InChIKeyVSJPOGSOFYKAOZ-UHFFFAOYSA-N
MW608.76 g/mol
LogP6.29
Rot. Bonds7

About 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide (PubChem CID 23598598) has the molecular formula C37H41FN4O3 and a molecular weight of 608.76 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide.

Molecular Properties

Compound Name1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
PubChem CID23598598
Molecular FormulaC37H41FN4O3
Molecular Weight608.76 g/mol
Exact Mass608.32
IUPAC Name1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIInChI=1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)
InChIKeyVSJPOGSOFYKAOZ-UHFFFAOYSA-N
XLogP6.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?
The IUPAC name of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide (CID 23598598) is 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide.
What is the SMILES notation for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?
The canonical SMILES for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1.
What is the InChIKey of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?
The InChIKey is VSJPOGSOFYKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44).
What are the key properties of 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide?
1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide has a molecular weight of 608.76 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(2-piperidin-1-ylethyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide is sourced from PubChem (CID 23598598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).