methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate

C30H27FN2O4 — CID 23598619

IUPACmethyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
SMILESCOC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIInChI=1S/C30H27FN2O4/c1-37-29(36)22-14-15-30(19-22)16-17-33(26-9-5-2-6-21(26)18-30)28(35)20-10-12-23(13-11-20)32-27(34)24-7-3-4-8-25(24)31/h2-13,19H,14-18H2,1H3,(H,32,34)
InChIKeyIYAYQXCSVKOJEE-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.55
Rot. Bonds4

About methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate

methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate (PubChem CID 23598619) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
PubChem CID23598619
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Namemethyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
SMILESCOC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIInChI=1S/C30H27FN2O4/c1-37-29(36)22-14-15-30(19-22)16-17-33(26-9-5-2-6-21(26)18-30)28(35)20-10-12-23(13-11-20)32-27(34)24-7-3-4-8-25(24)31/h2-13,19H,14-18H2,1H3,(H,32,34)
InChIKeyIYAYQXCSVKOJEE-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The IUPAC name of methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate (CID 23598619) is methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate is COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2.
What is the InChIKey of methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The InChIKey is IYAYQXCSVKOJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-37-29(36)22-14-15-30(19-22)16-17-33(26-9-5-2-6-21(26)18-30)28(35)20-10-12-23(13-11-20)32-27(34)24-7-3-4-8-25(24)31/h2-13,19H,14-18H2,1H3,(H,32,34).
What are the key properties of methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 23598619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).