3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide

C19H17BN4O4 — CID 174027464

IUPAC3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc2c(c1)B(O)ONC2=O
InChIInChI=1S/C19H17BN4O4/c21-9-16(12-2-4-15-17(8-12)20(27)28-24-19(15)26)18(25)23-14-3-1-13-10-22-6-5-11(13)7-14/h1-8,10,16,27H,9,21H2,(H,23,25)(H,24,26)
InChIKeyAYHBGSZSDBHXQV-UHFFFAOYSA-N
MW376.18 g/mol
LogP0.28
Rot. Bonds4

About 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide (PubChem CID 174027464) has the molecular formula C19H17BN4O4 and a molecular weight of 376.18 g/mol. Its IUPAC name is 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
PubChem CID174027464
Molecular FormulaC19H17BN4O4
Molecular Weight376.18 g/mol
Exact Mass376.13
IUPAC Name3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc2c(c1)B(O)ONC2=O
InChIInChI=1S/C19H17BN4O4/c21-9-16(12-2-4-15-17(8-12)20(27)28-24-19(15)26)18(25)23-14-3-1-13-10-22-6-5-11(13)7-14/h1-8,10,16,27H,9,21H2,(H,23,25)(H,24,26)
InChIKeyAYHBGSZSDBHXQV-UHFFFAOYSA-N
XLogP0.28
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide (CID 174027464) is 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc2c(c1)B(O)ONC2=O.
What is the InChIKey of 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is AYHBGSZSDBHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN4O4/c21-9-16(12-2-4-15-17(8-12)20(27)28-24-19(15)26)18(25)23-14-3-1-13-10-22-6-5-11(13)7-14/h1-8,10,16,27H,9,21H2,(H,23,25)(H,24,26).
What are the key properties of 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 376.18 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 174027464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).