5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine

C15H22FN2O3P — CID 86585811

IUPAC5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine
SMILESCCOP(=O)(C=C1NCCN(C)c2ccc(F)cc21)OCC
InChIInChI=1S/C15H22FN2O3P/c1-4-20-22(19,21-5-2)11-14-13-10-12(16)6-7-15(13)18(3)9-8-17-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyCTNCCQQZTDWUAG-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.43
Rot. Bonds5

About 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine

5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine (PubChem CID 86585811) has the molecular formula C15H22FN2O3P and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine
PubChem CID86585811
Molecular FormulaC15H22FN2O3P
Molecular Weight328.32 g/mol
Exact Mass328.14
IUPAC Name5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine
SMILESCCOP(=O)(C=C1NCCN(C)c2ccc(F)cc21)OCC
InChIInChI=1S/C15H22FN2O3P/c1-4-20-22(19,21-5-2)11-14-13-10-12(16)6-7-15(13)18(3)9-8-17-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyCTNCCQQZTDWUAG-UHFFFAOYSA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine (CID 86585811) is 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine is CCOP(=O)(C=C1NCCN(C)c2ccc(F)cc21)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine?
The InChIKey is CTNCCQQZTDWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN2O3P/c1-4-20-22(19,21-5-2)11-14-13-10-12(16)6-7-15(13)18(3)9-8-17-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3.
What are the key properties of 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine?
5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine has a molecular weight of 328.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethylidene)-7-fluoro-1-methyl-3,4-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 86585811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).