[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide

C16H14ClF3N4O — CID 10156037

IUPAC[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide
SMILESN#CNC1=Nc2ccc(Cl)cc2C(OCC2CCC2)(C(F)(F)F)C=N1
InChIInChI=1S/C16H14ClF3N4O/c17-11-4-5-13-12(6-11)15(16(18,19)20,25-7-10-2-1-3-10)8-22-14(24-13)23-9-21/h4-6,8,10H,1-3,7H2,(H,23,24)
InChIKeyQMQUOKWTZTVWDR-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.06
Rot. Bonds3

About [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide

[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide (PubChem CID 10156037) has the molecular formula C16H14ClF3N4O and a molecular weight of 370.76 g/mol. Its IUPAC name is [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide.

Molecular Properties

Compound Name[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide
PubChem CID10156037
Molecular FormulaC16H14ClF3N4O
Molecular Weight370.76 g/mol
Exact Mass370.08
IUPAC Name[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide
SMILESN#CNC1=Nc2ccc(Cl)cc2C(OCC2CCC2)(C(F)(F)F)C=N1
InChIInChI=1S/C16H14ClF3N4O/c17-11-4-5-13-12(6-11)15(16(18,19)20,25-7-10-2-1-3-10)8-22-14(24-13)23-9-21/h4-6,8,10H,1-3,7H2,(H,23,24)
InChIKeyQMQUOKWTZTVWDR-UHFFFAOYSA-N
XLogP4.06
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide?
The IUPAC name of [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide (CID 10156037) is [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide.
What is the SMILES notation for [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide?
The canonical SMILES for [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide is N#CNC1=Nc2ccc(Cl)cc2C(OCC2CCC2)(C(F)(F)F)C=N1.
What is the InChIKey of [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide?
The InChIKey is QMQUOKWTZTVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O/c17-11-4-5-13-12(6-11)15(16(18,19)20,25-7-10-2-1-3-10)8-22-14(24-13)23-9-21/h4-6,8,10H,1-3,7H2,(H,23,24).
What are the key properties of [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide?
[7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide has a molecular weight of 370.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(cyclobutylmethoxy)-5-(trifluoromethyl)-1,3-benzodiazepin-2-yl]cyanamide is sourced from PubChem (CID 10156037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).