[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate

C27H25FN6O3 — CID 138515285

IUPAC[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C27H25FN6O3/c28-21-16-18(34-12-14-36-15-13-34)10-11-19(21)24(29)37-27(30)33-25-26(35)31-22-9-5-4-8-20(22)23(32-25)17-6-2-1-3-7-17/h1-11,16,25,29H,12-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1
InChIKeyWBXDBRCLEZGUBG-JJMKSGPCSA-N
MW500.53 g/mol
LogP3.13
Rot. Bonds4

About [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate (PubChem CID 138515285) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
PubChem CID138515285
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C27H25FN6O3/c28-21-16-18(34-12-14-36-15-13-34)10-11-19(21)24(29)37-27(30)33-25-26(35)31-22-9-5-4-8-20(22)23(32-25)17-6-2-1-3-7-17/h1-11,16,25,29H,12-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1
InChIKeyWBXDBRCLEZGUBG-JJMKSGPCSA-N
XLogP3.13
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate?
The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate (CID 138515285) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate.
What is the SMILES notation for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate?
The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)cc1F.
What is the InChIKey of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate?
The InChIKey is WBXDBRCLEZGUBG-JJMKSGPCSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-21-16-18(34-12-14-36-15-13-34)10-11-19(21)24(29)37-27(30)33-25-26(35)31-22-9-5-4-8-20(22)23(32-25)17-6-2-1-3-7-17/h1-11,16,25,29H,12-15H2,(H2,30,33)(H,31,35)/b29-24+/t25-/m1/s1.
What are the key properties of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate?
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate has a molecular weight of 500.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate is sourced from PubChem (CID 138515285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).