3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one

C20H13F3N4O — CID 3939849

IUPAC3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one
SMILESO=c1nc2ccccc2nc(C(F)(F)F)c1NNc1cccc2ccccc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)18-17(19(28)25-16-10-4-3-9-15(16)24-18)27-26-14-11-5-7-12-6-1-2-8-13(12)14/h1-11,26H,(H,25,27,28)
InChIKeyULVQUFNXTFMWKO-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.60
Rot. Bonds3

About 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one

3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one (PubChem CID 3939849) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one
PubChem CID3939849
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one
SMILESO=c1nc2ccccc2nc(C(F)(F)F)c1NNc1cccc2ccccc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)18-17(19(28)25-16-10-4-3-9-15(16)24-18)27-26-14-11-5-7-12-6-1-2-8-13(12)14/h1-11,26H,(H,25,27,28)
InChIKeyULVQUFNXTFMWKO-UHFFFAOYSA-N
XLogP4.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one?
The IUPAC name of 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one (CID 3939849) is 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one is O=c1nc2ccccc2nc(C(F)(F)F)c1NNc1cccc2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one?
The InChIKey is ULVQUFNXTFMWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)18-17(19(28)25-16-10-4-3-9-15(16)24-18)27-26-14-11-5-7-12-6-1-2-8-13(12)14/h1-11,26H,(H,25,27,28).
What are the key properties of 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one?
3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one has a molecular weight of 382.35 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylhydrazinyl)-4-(trifluoromethyl)-1,5-benzodiazepin-2-one is sourced from PubChem (CID 3939849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).