7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C23H20ClN3O2 — CID 19830660

IUPAC7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC(C#Cc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2)OCc1ccccc1
InChIInChI=1S/C23H20ClN3O2/c1-16(29-14-17-7-4-3-5-8-17)11-12-19-21-13-26(2)23(28)22-18(24)9-6-10-20(22)27(21)15-25-19/h3-10,15-16H,13-14H2,1-2H3
InChIKeyVTLFIMXQMQNEMO-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.07
Rot. Bonds3

About 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19830660) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19830660
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC(C#Cc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2)OCc1ccccc1
InChIInChI=1S/C23H20ClN3O2/c1-16(29-14-17-7-4-3-5-8-17)11-12-19-21-13-26(2)23(28)22-18(24)9-6-10-20(22)27(21)15-25-19/h3-10,15-16H,13-14H2,1-2H3
InChIKeyVTLFIMXQMQNEMO-UHFFFAOYSA-N
XLogP4.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19830660) is 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CC(C#Cc1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2)OCc1ccccc1.
What is the InChIKey of 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is VTLFIMXQMQNEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-16(29-14-17-7-4-3-5-8-17)11-12-19-21-13-26(2)23(28)22-18(24)9-6-10-20(22)27(21)15-25-19/h3-10,15-16H,13-14H2,1-2H3.
What are the key properties of 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 405.89 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).