carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C26H26FN7O3 — CID 142553115

IUPACcarbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cccc(F)c2N1.[H]/N=C(\O/C(N)=N/[H])c1cccnc1N1CCOCC1
InChIInChI=1S/C15H11FN2O.C11H15N5O2/c16-12-8-4-7-11-14(10-5-2-1-3-6-10)17-9-13(19)18-15(11)12;12-9(18-11(13)14)8-2-1-3-15-10(8)16-4-6-17-7-5-16/h1-8H,9H2,(H,18,19);1-3,12H,4-7H2,(H3,13,14)/b;12-9-
InChIKeyOIZJBNSLBSRCLF-PQQLTXDPSA-N
MW503.54 g/mol
LogP2.77
Rot. Bonds3

About carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142553115) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Namecarbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID142553115
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Namecarbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cccc(F)c2N1.[H]/N=C(\O/C(N)=N/[H])c1cccnc1N1CCOCC1
InChIInChI=1S/C15H11FN2O.C11H15N5O2/c16-12-8-4-7-11-14(10-5-2-1-3-6-10)17-9-13(19)18-15(11)12;12-9(18-11(13)14)8-2-1-3-15-10(8)16-4-6-17-7-5-16/h1-8H,9H2,(H,18,19);1-3,12H,4-7H2,(H3,13,14)/b;12-9-
InChIKeyOIZJBNSLBSRCLF-PQQLTXDPSA-N
XLogP2.77
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.77
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'}

Analyze carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142553115) is carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cccc(F)c2N1.[H]/N=C(\O/C(N)=N/[H])c1cccnc1N1CCOCC1.
What is the InChIKey of carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is OIZJBNSLBSRCLF-PQQLTXDPSA-N. The full InChI is InChI=1S/C15H11FN2O.C11H15N5O2/c16-12-8-4-7-11-14(10-5-2-1-3-6-10)17-9-13(19)18-15(11)12;12-9(18-11(13)14)8-2-1-3-15-10(8)16-4-6-17-7-5-16/h1-8H,9H2,(H,18,19);1-3,12H,4-7H2,(H3,13,14)/b;12-9-.
What are the key properties of carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 503.54 g/mol, XLogP of 2.77, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142553115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).