[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate

C27H27N7O3 — CID 174021102

IUPAC[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOCC1
InChIInChI=1S/C27H27N7O3/c1-17-11-12-20(25(30-17)34-13-15-36-16-14-34)23(28)37-27(29)33-24-26(35)31-21-10-6-5-9-19(21)22(32-24)18-7-3-2-4-8-18/h2-12,24,28H,13-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t24-/m1/s1
InChIKeyBNAHOVNXDJAPHP-SHMWJOFESA-N
MW497.56 g/mol
LogP2.70
Rot. Bonds4

About [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate

[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate (PubChem CID 174021102) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate.

Molecular Properties

Compound Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
PubChem CID174021102
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOCC1
InChIInChI=1S/C27H27N7O3/c1-17-11-12-20(25(30-17)34-13-15-36-16-14-34)23(28)37-27(29)33-24-26(35)31-21-10-6-5-9-19(21)22(32-24)18-7-3-2-4-8-18/h2-12,24,28H,13-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t24-/m1/s1
InChIKeyBNAHOVNXDJAPHP-SHMWJOFESA-N
XLogP2.70
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
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 [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate?
The IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate (CID 174021102) is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate.
What is the SMILES notation for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate?
The canonical SMILES for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate is [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOCC1.
What is the InChIKey of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate?
The InChIKey is BNAHOVNXDJAPHP-SHMWJOFESA-N. The full InChI is InChI=1S/C27H27N7O3/c1-17-11-12-20(25(30-17)34-13-15-36-16-14-34)23(28)37-27(29)33-24-26(35)31-21-10-6-5-9-19(21)22(32-24)18-7-3-2-4-8-18/h2-12,24,28H,13-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t24-/m1/s1.
What are the key properties of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate?
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate has a molecular weight of 497.56 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate is sourced from PubChem (CID 174021102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).