(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile

C20H17ClN6O — CID 142401483

IUPAC(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile
SMILESN#Cc1ncn2c1C/C(=C(/N)COc1ccccc1)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H17ClN6O/c21-13-6-7-17-20(8-13)27(24)18(9-19-16(10-22)25-12-26(17)19)15(23)11-28-14-4-2-1-3-5-14/h1-8,12H,9,11,23-24H2/b18-15-
InChIKeyGFHXJTBQMWZZNS-SDXDJHTJSA-N
MW392.85 g/mol
LogP2.88
Rot. Bonds3

About (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile

(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile (PubChem CID 142401483) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile
PubChem CID142401483
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile
SMILESN#Cc1ncn2c1C/C(=C(/N)COc1ccccc1)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H17ClN6O/c21-13-6-7-17-20(8-13)27(24)18(9-19-16(10-22)25-12-26(17)19)15(23)11-28-14-4-2-1-3-5-14/h1-8,12H,9,11,23-24H2/b18-15-
InChIKeyGFHXJTBQMWZZNS-SDXDJHTJSA-N
XLogP2.88
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 142401669
(5Z)-5-(1-amino-2-methoxyethylidene)-8-chloro-3-[(4S)-4-(cyclohexa-1,5-dien-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 142401621
16-chloro-9-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139583
(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 153378846
ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
CID 166956254
16-chloro-9-[2-(5-methoxy-2-pyridinyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366837
16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 156522930
1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 114854944
2-(benzimidazol-1-yl)-4-chlorobenzonitrile
CID 55180235
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 110639446

Frequently Asked Questions

What is the IUPAC name of (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile?
The IUPAC name of (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile (CID 142401483) is (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile.
What is the SMILES notation for (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile?
The canonical SMILES for (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile is N#Cc1ncn2c1C/C(=C(/N)COc1ccccc1)N(N)c1cc(Cl)ccc1-2.
What is the InChIKey of (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile?
The InChIKey is GFHXJTBQMWZZNS-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-13-6-7-17-20(8-13)27(24)18(9-19-16(10-22)25-12-26(17)19)15(23)11-28-14-4-2-1-3-5-14/h1-8,12H,9,11,23-24H2/b18-15-.
What are the key properties of (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile?
(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile has a molecular weight of 392.85 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile is sourced from PubChem (CID 142401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).