[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate

C27H28N6O3 — CID 142590855

IUPAC[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)NC1C=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOCC1
InChIInChI=1S/C27H28N6O3/c28-24(20-10-6-12-30-25(20)33-13-15-35-16-14-33)36-27(29)32-23-17-21(18-7-2-1-3-8-18)19-9-4-5-11-22(19)31-26(23)34/h1-12,17,23,27-28,32H,13-16,29H2,(H,31,34)/b28-24+
InChIKeyJQEMONXATBHOHY-ZZIIXHQDSA-N
MW484.56 g/mol
LogP2.54
Rot. Bonds6

About [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate

[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate (PubChem CID 142590855) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate.

Molecular Properties

Compound Name[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate
PubChem CID142590855
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)NC1C=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOCC1
InChIInChI=1S/C27H28N6O3/c28-24(20-10-6-12-30-25(20)33-13-15-35-16-14-33)36-27(29)32-23-17-21(18-7-2-1-3-8-18)19-9-4-5-11-22(19)31-26(23)34/h1-12,17,23,27-28,32H,13-16,29H2,(H,31,34)/b28-24+
InChIKeyJQEMONXATBHOHY-ZZIIXHQDSA-N
XLogP2.54
TPSA125.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carbamimidoyl 2-morpholin-4-ylpyridine-3-carboximidate;9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142553115
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
CID 138515203
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 153040452
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 138514992
[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
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 142553258
amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236569
3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
CID 142590862
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
CID 174021157
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
CID 138515507
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
CID 145236326
3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane
CID 142590861

Frequently Asked Questions

What is the IUPAC name of [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate?
The IUPAC name of [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate (CID 142590855) is [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate.
What is the SMILES notation for [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate?
The canonical SMILES for [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate is [H]/N=C(/OC(N)NC1C=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOCC1.
What is the InChIKey of [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate?
The InChIKey is JQEMONXATBHOHY-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H28N6O3/c28-24(20-10-6-12-30-25(20)33-13-15-35-16-14-33)36-27(29)32-23-17-21(18-7-2-1-3-8-18)19-9-4-5-11-22(19)31-26(23)34/h1-12,17,23,27-28,32H,13-16,29H2,(H,31,34)/b28-24+.
What are the key properties of [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate?
[amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate has a molecular weight of 484.56 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2-oxo-5-phenyl-1,3-dihydro-1-benzazepin-3-yl)amino]methyl] 2-morpholin-4-ylpyridine-3-carboximidate is sourced from PubChem (CID 142590855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).