3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine

C21H19ClN6O2 — CID 135228290

IUPAC3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
SMILES[H]/N=C(\COC)N1Cc2c(-c3nc4ccccc4o3)ncn2C2=CCC(Cl)C=C2/C1=N\[H]
InChIInChI=1S/C21H19ClN6O2/c1-29-10-18(23)27-9-16-19(21-26-14-4-2-3-5-17(14)30-21)25-11-28(16)15-7-6-12(22)8-13(15)20(27)24/h2-5,7-8,11-12,23-24H,6,9-10H2,1H3/b23-18+,24-20+
InChIKeyXWZFZRMNZLRXBG-LWUFTARWSA-N
MW422.88 g/mol
LogP3.89
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine

3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine (PubChem CID 135228290) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
PubChem CID135228290
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
SMILES[H]/N=C(\COC)N1Cc2c(-c3nc4ccccc4o3)ncn2C2=CCC(Cl)C=C2/C1=N\[H]
InChIInChI=1S/C21H19ClN6O2/c1-29-10-18(23)27-9-16-19(21-26-14-4-2-3-5-17(14)30-21)25-11-28(16)15-7-6-12(22)8-13(15)20(27)24/h2-5,7-8,11-12,23-24H,6,9-10H2,1H3/b23-18+,24-20+
InChIKeyXWZFZRMNZLRXBG-LWUFTARWSA-N
XLogP3.89
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine 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

methyl 3-(1,3-benzoxazol-2-yl)-4H-imidazo[1,5-a]quinoxaline-5-carboxylate
CID 22912877
[3-(1,3-benzoxazol-2-yl)-4H-imidazo[1,5-a]quinoxalin-5-yl]-pyrrolidin-1-ylmethanone
CID 22912958
[3-(1,3-benzoxazol-2-yl)-7-fluoro-4H-imidazo[1,5-a]quinoxalin-5-yl]-pyrrolidin-1-ylmethanone
CID 22912965
methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135521114
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methoxy-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 15268196
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
piperidin-1-yl-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a]quinoxalin-5-yl]methanone
CID 22912973
ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 143433502
N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497089
CID 139174937
CID 139174937

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine (CID 135228290) is 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine is [H]/N=C(\COC)N1Cc2c(-c3nc4ccccc4o3)ncn2C2=CCC(Cl)C=C2/C1=N\[H].
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?
The InChIKey is XWZFZRMNZLRXBG-LWUFTARWSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-29-10-18(23)27-9-16-19(21-26-14-4-2-3-5-17(14)30-21)25-11-28(16)15-7-6-12(22)8-13(15)20(27)24/h2-5,7-8,11-12,23-24H,6,9-10H2,1H3/b23-18+,24-20+.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?
3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine has a molecular weight of 422.88 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-8-chloro-5-(2-methoxyethanimidoyl)-8,9-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine is sourced from PubChem (CID 135228290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).