tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate

C23H26N2O2 — CID 85069073

IUPACtert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate
SMILESCN1CCN=C(C=Cc2ccccc2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H26N2O2/c1-23(2,3)27-22(26)18-10-6-5-9-17(18)13-14-20-19-11-7-8-12-21(19)25(4)16-15-24-20/h5-14H,15-16H2,1-4H3
InChIKeyPKJCMXCIMZCHAN-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate

tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate (PubChem CID 85069073) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate
PubChem CID85069073
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate
SMILESCN1CCN=C(C=Cc2ccccc2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H26N2O2/c1-23(2,3)27-22(26)18-10-6-5-9-17(18)13-14-20-19-11-7-8-12-21(19)25(4)16-15-24-20/h5-14H,15-16H2,1-4H3
InChIKeyPKJCMXCIMZCHAN-UHFFFAOYSA-N
XLogP4.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate?
The IUPAC name of tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate (CID 85069073) is tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate is CN1CCN=C(C=Cc2ccccc2C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate?
The InChIKey is PKJCMXCIMZCHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23(2,3)27-22(26)18-10-6-5-9-17(18)13-14-20-19-11-7-8-12-21(19)25(4)16-15-24-20/h5-14H,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate?
tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate has a molecular weight of 362.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoate is sourced from PubChem (CID 85069073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).