amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C20H18ClN5O3 — CID 145236457

IUPACamino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccc(Cl)o1
InChIInChI=1S/C15H13N3O.C5H5ClN2O2/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;6-4-2-1-3(9-4)5(7)10-8/h1-9,14H,16H2,(H,17,19);1-2,7H,8H2/b;7-5-
InChIKeyKYFVFNPADQTVIX-GMLUHMIMSA-N
MW411.85 g/mol
LogP2.91
Rot. Bonds2

About amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236457) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Nameamino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145236457
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Nameamino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccc(Cl)o1
InChIInChI=1S/C15H13N3O.C5H5ClN2O2/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;6-4-2-1-3(9-4)5(7)10-8/h1-9,14H,16H2,(H,17,19);1-2,7H,8H2/b;7-5-
InChIKeyKYFVFNPADQTVIX-GMLUHMIMSA-N
XLogP2.91
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
CID 145236685
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
amino 2-(2-methoxyethylamino)thiophene-3-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236526
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
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate
CID 138514832
amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552741
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 129388993
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate
CID 148610823
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
CID 145236414
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
3-amino-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90088874

Frequently Asked Questions

What is the IUPAC name of amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236457) is amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1ccc(Cl)o1.
What is the InChIKey of amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KYFVFNPADQTVIX-GMLUHMIMSA-N. The full InChI is InChI=1S/C15H13N3O.C5H5ClN2O2/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;6-4-2-1-3(9-4)5(7)10-8/h1-9,14H,16H2,(H,17,19);1-2,7H,8H2/b;7-5-.
What are the key properties of amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 411.85 g/mol, XLogP of 2.91, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).