3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione

C14H14F3N5O2 — CID 21472087

IUPAC3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)N1C(=O)C(N=[N+]=[N-])C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H14F3N5O2/c1-8(2)22-10-6-4-3-5-9(10)21(7-14(15,16)17)12(23)11(13(22)24)19-20-18/h3-6,8,11H,7H2,1-2H3
InChIKeyDDRVHSGLPRAZEE-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.02
Rot. Bonds3

About 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione

3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 21472087) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID21472087
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)N1C(=O)C(N=[N+]=[N-])C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H14F3N5O2/c1-8(2)22-10-6-4-3-5-9(10)21(7-14(15,16)17)12(23)11(13(22)24)19-20-18/h3-6,8,11H,7H2,1-2H3
InChIKeyDDRVHSGLPRAZEE-UHFFFAOYSA-N
XLogP3.02
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10808702
3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 21366328
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione
CID 22312580
3-methyl-1-propan-2-yl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102133533
7-methyl-5-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780327
1-benzoyl-3-methyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243606
cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride
CID 69042666
3,5,5-tri(propan-2-yl)-1-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 176613619
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
ethane;propane;5-propan-2-yl-2,3,3a,9b-tetrahydro-1H-cyclopenta[c]quinolin-4-one
CID 162282668
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745

Frequently Asked Questions

What is the IUPAC name of 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione (CID 21472087) is 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione is CC(C)N1C(=O)C(N=[N+]=[N-])C(=O)N(CC(F)(F)F)c2ccccc21.
What is the InChIKey of 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is DDRVHSGLPRAZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-8(2)22-10-6-4-3-5-9(10)21(7-14(15,16)17)12(23)11(13(22)24)19-20-18/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione?
3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 341.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 21472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).