4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C15H25N2O3P — CID 3815808

IUPAC4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCOP(=O)(CN1CCN(C)c2ccccc2C1)OCC
InChIInChI=1S/C15H25N2O3P/c1-4-19-21(18,20-5-2)13-17-11-10-16(3)15-9-7-6-8-14(15)12-17/h6-9H,4-5,10-13H2,1-3H3
InChIKeyDPVDFFIPSQLXNE-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.16
Rot. Bonds6

About 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine

4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 3815808) has the molecular formula C15H25N2O3P and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID3815808
Molecular FormulaC15H25N2O3P
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCOP(=O)(CN1CCN(C)c2ccccc2C1)OCC
InChIInChI=1S/C15H25N2O3P/c1-4-19-21(18,20-5-2)13-17-11-10-16(3)15-9-7-6-8-14(15)12-17/h6-9H,4-5,10-13H2,1-3H3
InChIKeyDPVDFFIPSQLXNE-UHFFFAOYSA-N
XLogP3.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 3815808) is 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine is CCOP(=O)(CN1CCN(C)c2ccccc2C1)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is DPVDFFIPSQLXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O3P/c1-4-19-21(18,20-5-2)13-17-11-10-16(3)15-9-7-6-8-14(15)12-17/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 312.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 3815808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).