benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate

C24H24FN7O2 — CID 59471747

IUPACbenzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)cnc1N
InChIInChI=1S/C24H24FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-29-10-12-32)19-14-30-21(26)20(31-19)23(28)34-22(27)15-5-2-1-3-6-15/h1-3,5-8,13-14,27-29H,4,9-12H2,(H2,26,30)/b27-22+,28-23-
InChIKeyHVKYPAGTQMFOIH-YJZCZVOBSA-N
MW461.50 g/mol
LogP2.67
Rot. Bonds4

About benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate

benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate (PubChem CID 59471747) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate
PubChem CID59471747
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Namebenzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)cnc1N
InChIInChI=1S/C24H24FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-29-10-12-32)19-14-30-21(26)20(31-19)23(28)34-22(27)15-5-2-1-3-6-15/h1-3,5-8,13-14,27-29H,4,9-12H2,(H2,26,30)/b27-22+,28-23-
InChIKeyHVKYPAGTQMFOIH-YJZCZVOBSA-N
XLogP2.67
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate?
The IUPAC name of benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate (CID 59471747) is benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate.
What is the SMILES notation for benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate?
The canonical SMILES for benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)cnc1N.
What is the InChIKey of benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate?
The InChIKey is HVKYPAGTQMFOIH-YJZCZVOBSA-N. The full InChI is InChI=1S/C24H24FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-29-10-12-32)19-14-30-21(26)20(31-19)23(28)34-22(27)15-5-2-1-3-6-15/h1-3,5-8,13-14,27-29H,4,9-12H2,(H2,26,30)/b27-22+,28-23-.
What are the key properties of benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate?
benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate has a molecular weight of 461.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59471747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).