[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid

C27H31N4O5P — CID 138464412

IUPAC[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CP(=O)(O)O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H31N4O5P/c1-3-10-30(11-4-2)26(32)22-14-21-6-5-19(15-24(21)29-25(28)16-22)18-7-8-23-20(13-18)9-12-31(27(23)33)17-37(34,35)36/h5-9,12-15H,3-4,10-11,16-17H2,1-2H3,(H2,28,29)(H2,34,35,36)
InChIKeyYNAMWKFUEQPJLM-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.23
Rot. Bonds8

About [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid

[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid (PubChem CID 138464412) has the molecular formula C27H31N4O5P and a molecular weight of 522.54 g/mol. Its IUPAC name is [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
PubChem CID138464412
Molecular FormulaC27H31N4O5P
Molecular Weight522.54 g/mol
Exact Mass522.20
IUPAC Name[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CP(=O)(O)O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H31N4O5P/c1-3-10-30(11-4-2)26(32)22-14-21-6-5-19(15-24(21)29-25(28)16-22)18-7-8-23-20(13-18)9-12-31(27(23)33)17-37(34,35)36/h5-9,12-15H,3-4,10-11,16-17H2,1-2H3,(H2,28,29)(H2,34,35,36)
InChIKeyYNAMWKFUEQPJLM-UHFFFAOYSA-N
XLogP4.23
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid?
The IUPAC name of [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid (CID 138464412) is [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid.
What is the SMILES notation for [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid?
The canonical SMILES for [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CP(=O)(O)O)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid?
The InChIKey is YNAMWKFUEQPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4O5P/c1-3-10-30(11-4-2)26(32)22-14-21-6-5-19(15-24(21)29-25(28)16-22)18-7-8-23-20(13-18)9-12-31(27(23)33)17-37(34,35)36/h5-9,12-15H,3-4,10-11,16-17H2,1-2H3,(H2,28,29)(H2,34,35,36).
What are the key properties of [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid?
[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid has a molecular weight of 522.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid is sourced from PubChem (CID 138464412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).