3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one

C17H18FN3O2 — CID 21201707

IUPAC3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCOCN1C(=O)C(N)CN(c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H18FN3O2/c1-23-11-21-16-9-5-4-8-15(16)20(10-13(19)17(21)22)14-7-3-2-6-12(14)18/h2-9,13H,10-11,19H2,1H3
InChIKeyAQLLPQXJUKIICA-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.24
Rot. Bonds3

About 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one

3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 21201707) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID21201707
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCOCN1C(=O)C(N)CN(c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H18FN3O2/c1-23-11-21-16-9-5-4-8-15(16)20(10-13(19)17(21)22)14-7-3-2-6-12(14)18/h2-9,13H,10-11,19H2,1H3
InChIKeyAQLLPQXJUKIICA-UHFFFAOYSA-N
XLogP2.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one (CID 21201707) is 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one is COCN1C(=O)C(N)CN(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is AQLLPQXJUKIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-11-21-16-9-5-4-8-15(16)20(10-13(19)17(21)22)14-7-3-2-6-12(14)18/h2-9,13H,10-11,19H2,1H3.
What are the key properties of 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 315.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-fluorophenyl)-5-(methoxymethyl)-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 21201707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).