N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C22H22N2O5 — CID 87219828

IUPACN-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCOc1ccc2c(CC(=O)N3CCCc4cc(C(=O)NO)ccc4C3)coc2c1
InChIInChI=1S/C22H22N2O5/c1-28-18-6-7-19-17(13-29-20(19)11-18)10-21(25)24-8-2-3-14-9-15(22(26)23-27)4-5-16(14)12-24/h4-7,9,11,13,27H,2-3,8,10,12H2,1H3,(H,23,26)
InChIKeyMXWZGBUWWHLEDJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.08
Rot. Bonds4

About N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 87219828) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID87219828
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCOc1ccc2c(CC(=O)N3CCCc4cc(C(=O)NO)ccc4C3)coc2c1
InChIInChI=1S/C22H22N2O5/c1-28-18-6-7-19-17(13-29-20(19)11-18)10-21(25)24-8-2-3-14-9-15(22(26)23-27)4-5-16(14)12-24/h4-7,9,11,13,27H,2-3,8,10,12H2,1H3,(H,23,26)
InChIKeyMXWZGBUWWHLEDJ-UHFFFAOYSA-N
XLogP3.08
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 87219828) is N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is COc1ccc2c(CC(=O)N3CCCc4cc(C(=O)NO)ccc4C3)coc2c1.
What is the InChIKey of N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is MXWZGBUWWHLEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-28-18-6-7-19-17(13-29-20(19)11-18)10-21(25)24-8-2-3-14-9-15(22(26)23-27)4-5-16(14)12-24/h4-7,9,11,13,27H,2-3,8,10,12H2,1H3,(H,23,26).
What are the key properties of N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 87219828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).