N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C17H19N3O3 — CID 49855833

IUPACN-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCN1C=CC=C1C(=O)N2CCC3=C(CC2)C=C(C=C3)C(=O)NO
InChIInChI=1S/C17H19N3O3/c1-19-8-2-3-15(19)17(22)20-9-6-12-4-5-14(16(21)18-23)11-13(12)7-10-20/h2-5,8,11,23H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyGECJKABPAPCNMH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.20
Rot. Bonds2

About N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 49855833) has the molecular formula C17H19N3O3 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID49855833
Molecular FormulaC17H19N3O3
Molecular Weight313.35 g/mol
Exact Mass313.14
IUPAC NameN-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCN1C=CC=C1C(=O)N2CCC3=C(CC2)C=C(C=C3)C(=O)NO
InChIInChI=1S/C17H19N3O3/c1-19-8-2-3-15(19)17(22)20-9-6-12-4-5-14(16(21)18-23)11-13(12)7-10-20/h2-5,8,11,23H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyGECJKABPAPCNMH-UHFFFAOYSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity456

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 49855833) is N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is CN1C=CC=C1C(=O)N2CCC3=C(CC2)C=C(C=C3)C(=O)NO.
What is the InChIKey of N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is GECJKABPAPCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19-8-2-3-15(19)17(22)20-9-6-12-4-5-14(16(21)18-23)11-13(12)7-10-20/h2-5,8,11,23H,6-7,9-10H2,1H3,(H,18,21).
What are the key properties of N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(1-methylpyrrole-2-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 49855833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).