aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride

C40H41Cl3F2N10O7 — CID 172955544

IUPACaminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride
SMILESCOC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1/C(C)=N/NC(N)=O.COC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1C(C)=O.Cl.NNC(N)=O
InChIInChI=1S/C20H19ClFN5O3.C19H16ClFN2O3.CH5N3O.ClH/c1-10(26-27-20(23)28)17-19(30-3)24-15-9-16(29-2)14(22)8-12(15)18(25-17)11-6-4-5-7-13(11)21;1-10(24)17-19(26-3)22-15-9-16(25-2)14(21)8-12(15)18(23-17)11-6-4-5-7-13(11)20;2-1(5)4-3;/h4-9,17H,1-3H3,(H3,23,27,28);4-9,17H,1-3H3;3H2,(H3,2,4,5);1H/b26-10+;;;
InChIKeyBZDMVNBQCTUKLF-IZVSJKIESA-N
MW918.19 g/mol
LogP6.35
Rot. Bonds7

About aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride

aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride (PubChem CID 172955544) has the molecular formula C40H41Cl3F2N10O7 and a molecular weight of 918.19 g/mol. Its IUPAC name is aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride.

Molecular Properties

Compound Nameaminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride
PubChem CID172955544
Molecular FormulaC40H41Cl3F2N10O7
Molecular Weight918.19 g/mol
Exact Mass916.22
IUPAC Nameaminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride
SMILESCOC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1/C(C)=N/NC(N)=O.COC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1C(C)=O.Cl.NNC(N)=O
InChIInChI=1S/C20H19ClFN5O3.C19H16ClFN2O3.CH5N3O.ClH/c1-10(26-27-20(23)28)17-19(30-3)24-15-9-16(29-2)14(22)8-12(15)18(25-17)11-6-4-5-7-13(11)21;1-10(24)17-19(26-3)22-15-9-16(25-2)14(21)8-12(15)18(23-17)11-6-4-5-7-13(11)20;2-1(5)4-3;/h4-9,17H,1-3H3,(H3,23,27,28);4-9,17H,1-3H3;3H2,(H3,2,4,5);1H/b26-10+;;;
InChIKeyBZDMVNBQCTUKLF-IZVSJKIESA-N
XLogP6.35
TPSA252.05 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.19
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride with MolForge

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Related Compounds

[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea
CID 91516459
(3Z)-5-(2-chlorophenyl)-3-ethylidene-7-fluoro-2,8-dimethoxy-1,4-benzodiazepine
CID 143847590
[(1E)-1-[5-(2-chlorophenyl)-7-fluoro-8-methoxy-1,2-dihydro-1,4-benzodiazepin-3-ylidene]ethyl]hydrazine
CID 143211386
1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine
CID 71016681
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 86834917
5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile
CID 143211321
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708
2-(2-chlorophenoxy)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979030
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-methylbenzamide
CID 8862909
1-[3-(2-chlorophenyl)-4-methoxyphenyl]ethanone
CID 82541177
ethyl 3-(2-chlorophenyl)-2H-azirine-2-carboxylate
CID 71574107
[(Z)-1-(2-fluoro-4-methoxyphenyl)ethylideneamino]urea
CID 137320304

Frequently Asked Questions

What is the IUPAC name of aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride?
The IUPAC name of aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride (CID 172955544) is aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride.
What is the SMILES notation for aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride?
The canonical SMILES for aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride is COC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1/C(C)=N/NC(N)=O.COC1=Nc2cc(OC)c(F)cc2C(c2ccccc2Cl)=NC1C(C)=O.Cl.NNC(N)=O.
What is the InChIKey of aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride?
The InChIKey is BZDMVNBQCTUKLF-IZVSJKIESA-N. The full InChI is InChI=1S/C20H19ClFN5O3.C19H16ClFN2O3.CH5N3O.ClH/c1-10(26-27-20(23)28)17-19(30-3)24-15-9-16(29-2)14(22)8-12(15)18(25-17)11-6-4-5-7-13(11)21;1-10(24)17-19(26-3)22-15-9-16(25-2)14(21)8-12(15)18(23-17)11-6-4-5-7-13(11)20;2-1(5)4-3;/h4-9,17H,1-3H3,(H3,23,27,28);4-9,17H,1-3H3;3H2,(H3,2,4,5);1H/b26-10+;;;.
What are the key properties of aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride?
aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride has a molecular weight of 918.19 g/mol, XLogP of 6.35, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethanone;[(E)-1-[5-(2-chlorophenyl)-7-fluoro-2,8-dimethoxy-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea;hydrochloride is sourced from PubChem (CID 172955544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).