7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C15H14ClF3N2O2 — CID 22013715

IUPAC7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCC(C)=CCOC1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O2/c1-9(2)5-6-23-14(15(17,18)19)8-20-13(22)21-12-4-3-10(16)7-11(12)14/h3-5,7-8H,6H2,1-2H3,(H,21,22)
InChIKeyDCXLCEVNRIAVJF-UHFFFAOYSA-N
MW346.74 g/mol
LogP4.70
Rot. Bonds3

About 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 22013715) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID22013715
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCC(C)=CCOC1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O2/c1-9(2)5-6-23-14(15(17,18)19)8-20-13(22)21-12-4-3-10(16)7-11(12)14/h3-5,7-8H,6H2,1-2H3,(H,21,22)
InChIKeyDCXLCEVNRIAVJF-UHFFFAOYSA-N
XLogP4.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 22013715) is 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is CC(C)=CCOC1(C(F)(F)F)C=NC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is DCXLCEVNRIAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-9(2)5-6-23-14(15(17,18)19)8-20-13(22)21-12-4-3-10(16)7-11(12)14/h3-5,7-8H,6H2,1-2H3,(H,21,22).
What are the key properties of 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 346.74 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22013715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).