3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C19H18FN3O2 — CID 70124899

IUPAC3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)C(C)c1cccc2c1NC(=O)C(N)N=C2c1ccccc1F
InChIInChI=1S/C19H18FN3O2/c1-10(11(2)24)12-7-5-8-14-16(12)23-19(25)18(21)22-17(14)13-6-3-4-9-15(13)20/h3-10,18H,21H2,1-2H3,(H,23,25)
InChIKeyPFUKBONJPQMXHQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.59
Rot. Bonds3

About 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 70124899) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID70124899
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)C(C)c1cccc2c1NC(=O)C(N)N=C2c1ccccc1F
InChIInChI=1S/C19H18FN3O2/c1-10(11(2)24)12-7-5-8-14-16(12)23-19(25)18(21)22-17(14)13-6-3-4-9-15(13)20/h3-10,18H,21H2,1-2H3,(H,23,25)
InChIKeyPFUKBONJPQMXHQ-UHFFFAOYSA-N
XLogP2.59
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 70124899) is 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is CC(=O)C(C)c1cccc2c1NC(=O)C(N)N=C2c1ccccc1F.
What is the InChIKey of 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PFUKBONJPQMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-10(11(2)24)12-7-5-8-14-16(12)23-19(25)18(21)22-17(14)13-6-3-4-9-15(13)20/h3-10,18H,21H2,1-2H3,(H,23,25).
What are the key properties of 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 339.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluorophenyl)-9-(3-oxobutan-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70124899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).