[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate

C21H23FN4O4 — CID 21201571

IUPAC[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate
SMILESCCCNC(=O)O/N=C1\CN(c2ccccc2F)c2ccccc2N(COC)C1=O
InChIInChI=1S/C21H23FN4O4/c1-3-12-23-21(28)30-24-16-13-25(17-9-5-4-8-15(17)22)18-10-6-7-11-19(18)26(14-29-2)20(16)27/h4-11H,3,12-14H2,1-2H3,(H,23,28)/b24-16+
InChIKeyYJTNQSNLOWJGSS-LFVJCYFKSA-N
MW414.44 g/mol
LogP3.41
Rot. Bonds6

About [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate

[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate (PubChem CID 21201571) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate.

Molecular Properties

Compound Name[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate
PubChem CID21201571
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate
SMILESCCCNC(=O)O/N=C1\CN(c2ccccc2F)c2ccccc2N(COC)C1=O
InChIInChI=1S/C21H23FN4O4/c1-3-12-23-21(28)30-24-16-13-25(17-9-5-4-8-15(17)22)18-10-6-7-11-19(18)26(14-29-2)20(16)27/h4-11H,3,12-14H2,1-2H3,(H,23,28)/b24-16+
InChIKeyYJTNQSNLOWJGSS-LFVJCYFKSA-N
XLogP3.41
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate?
The IUPAC name of [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate (CID 21201571) is [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate.
What is the SMILES notation for [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate?
The canonical SMILES for [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate is CCCNC(=O)O/N=C1\CN(c2ccccc2F)c2ccccc2N(COC)C1=O.
What is the InChIKey of [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate?
The InChIKey is YJTNQSNLOWJGSS-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-3-12-23-21(28)30-24-16-13-25(17-9-5-4-8-15(17)22)18-10-6-7-11-19(18)26(14-29-2)20(16)27/h4-11H,3,12-14H2,1-2H3,(H,23,28)/b24-16+.
What are the key properties of [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate?
[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate has a molecular weight of 414.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate is sourced from PubChem (CID 21201571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).