1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide

C24H25Cl2N7O3 — CID 87330158

IUPAC1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCC(=O)N1CCC(=O)NCc2cc(N)ccc21.CNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H10Cl2N4O.C12H15N3O2/c1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-8(16)15-5-4-12(17)14-7-9-6-10(13)2-3-11(9)15/h2-6H,1H3,(H,15,19)(H,16,17,18);2-3,6H,4-5,7,13H2,1H3,(H,14,17)
InChIKeyKKFMBCOSJJSPNP-UHFFFAOYSA-N
MW530.42 g/mol
LogP3.53
Rot. Bonds3

About 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide

1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide (PubChem CID 87330158) has the molecular formula C24H25Cl2N7O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
PubChem CID87330158
Molecular FormulaC24H25Cl2N7O3
Molecular Weight530.42 g/mol
Exact Mass529.14
IUPAC Name1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCC(=O)N1CCC(=O)NCc2cc(N)ccc21.CNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H10Cl2N4O.C12H15N3O2/c1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-8(16)15-5-4-12(17)14-7-9-6-10(13)2-3-11(9)15/h2-6H,1H3,(H,15,19)(H,16,17,18);2-3,6H,4-5,7,13H2,1H3,(H,14,17)
InChIKeyKKFMBCOSJJSPNP-UHFFFAOYSA-N
XLogP3.53
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The IUPAC name of 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide (CID 87330158) is 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The canonical SMILES for 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide is CC(=O)N1CCC(=O)NCc2cc(N)ccc21.CNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The InChIKey is KKFMBCOSJJSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O.C12H15N3O2/c1-15-11(19)7-4-2-3-5-9(7)17-10-8(13)6-16-12(14)18-10;1-8(16)15-5-4-12(17)14-7-9-6-10(13)2-3-11(9)15/h2-6H,1H3,(H,15,19)(H,16,17,18);2-3,6H,4-5,7,13H2,1H3,(H,14,17).
What are the key properties of 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide has a molecular weight of 530.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 87330158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).