7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine

C22H23BrN2 — CID 155775490

IUPAC7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine
SMILESCC(C)=C1C(c2ccccc2)=NC(C(C)(C)C)=Nc2ccc(Br)cc21
InChIInChI=1S/C22H23BrN2/c1-14(2)19-17-13-16(23)11-12-18(17)24-21(22(3,4)5)25-20(19)15-9-7-6-8-10-15/h6-13H,1-5H3
InChIKeyWFXLDEYHHINWSW-UHFFFAOYSA-N
MW395.34 g/mol
LogP6.82
Rot. Bonds1

About 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine

7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine (PubChem CID 155775490) has the molecular formula C22H23BrN2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine.

Molecular Properties

Compound Name7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine
PubChem CID155775490
Molecular FormulaC22H23BrN2
Molecular Weight395.34 g/mol
Exact Mass394.10
IUPAC Name7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine
SMILESCC(C)=C1C(c2ccccc2)=NC(C(C)(C)C)=Nc2ccc(Br)cc21
InChIInChI=1S/C22H23BrN2/c1-14(2)19-17-13-16(23)11-12-18(17)24-21(22(3,4)5)25-20(19)15-9-7-6-8-10-15/h6-13H,1-5H3
InChIKeyWFXLDEYHHINWSW-UHFFFAOYSA-N
XLogP6.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine?
The IUPAC name of 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine (CID 155775490) is 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine.
What is the SMILES notation for 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine?
The canonical SMILES for 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine is CC(C)=C1C(c2ccccc2)=NC(C(C)(C)C)=Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine?
The InChIKey is WFXLDEYHHINWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2/c1-14(2)19-17-13-16(23)11-12-18(17)24-21(22(3,4)5)25-20(19)15-9-7-6-8-10-15/h6-13H,1-5H3.
What are the key properties of 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine?
7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine has a molecular weight of 395.34 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine is sourced from PubChem (CID 155775490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).