(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C16H18ClF3N2O2 — CID 70225232

IUPAC(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCC(C)=CCO[C@]1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H18ClF3N2O2/c1-10(2)6-7-24-15(16(18,19)20)9-22(3)14(23)21-13-5-4-11(17)8-12(13)15/h4-6,8H,7,9H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyAWTFCUAGTIDDRP-OAHLLOKOSA-N
MW362.78 g/mol
LogP4.56
Rot. Bonds3

About (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70225232) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70225232
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Name(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCC(C)=CCO[C@]1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H18ClF3N2O2/c1-10(2)6-7-24-15(16(18,19)20)9-22(3)14(23)21-13-5-4-11(17)8-12(13)15/h4-6,8H,7,9H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyAWTFCUAGTIDDRP-OAHLLOKOSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.56
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 (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70225232) is (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CC(C)=CCO[C@]1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is AWTFCUAGTIDDRP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-10(2)6-7-24-15(16(18,19)20)9-22(3)14(23)21-13-5-4-11(17)8-12(13)15/h4-6,8H,7,9H2,1-3H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 362.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70225232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).