(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

C14H12ClN5 — CID 142401669

IUPAC(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESC#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-
InChIKeyDOAOCVGKVSAOEJ-YFHOEESVSA-N
MW285.74 g/mol
LogP1.54
Rot. Bonds

About (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (PubChem CID 142401669) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

Molecular Properties

Compound Name(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
PubChem CID142401669
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESC#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-
InChIKeyDOAOCVGKVSAOEJ-YFHOEESVSA-N
XLogP1.54
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 153378846
(5Z)-5-(aminomethylidene)-8-chloro-3-[(4R)-4-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
CID 153378879
(5Z)-6-amino-5-(1-amino-2-phenoxyethylidene)-8-chloro-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carbonitrile
CID 142401483
16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbaldehyde
CID 140879721
9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139594
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
15-chloro-5-ethynyl-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 135139492
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
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
ethyl 5-ethynyl-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 135228241
5-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 135139470
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-phenyl-1,3-oxazole
CID 135139527

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (CID 142401669) is (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.
What is the SMILES notation for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The canonical SMILES for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is C#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2.
What is the InChIKey of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The InChIKey is DOAOCVGKVSAOEJ-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-.
What are the key properties of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine has a molecular weight of 285.74 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is sourced from PubChem (CID 142401669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).