2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C20H19N5O2 — CID 176640074

IUPAC2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(O)CCC)=C3)cn1
InChIInChI=1S/C20H19N5O2/c1-3-8-25(27)20(26)16-9-14-5-4-13(10-17(14)24-18(21)11-16)15-6-7-19(22-2)23-12-15/h4-7,9-10,12,27H,3,8,11H2,1H3,(H2,21,24)
InChIKeyLWIUSRGICMTVCK-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.70
Rot. Bonds4

About 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 176640074) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID176640074
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(O)CCC)=C3)cn1
InChIInChI=1S/C20H19N5O2/c1-3-8-25(27)20(26)16-9-14-5-4-13(10-17(14)24-18(21)11-16)15-6-7-19(22-2)23-12-15/h4-7,9-10,12,27H,3,8,11H2,1H3,(H2,21,24)
InChIKeyLWIUSRGICMTVCK-UHFFFAOYSA-N
XLogP3.70
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 176640074) is 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide is [C-]#[N+]c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(O)CCC)=C3)cn1.
What is the InChIKey of 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is LWIUSRGICMTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-3-8-25(27)20(26)16-9-14-5-4-13(10-17(14)24-18(21)11-16)15-6-7-19(22-2)23-12-15/h4-7,9-10,12,27H,3,8,11H2,1H3,(H2,21,24).
What are the key properties of 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 176640074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).