2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid

C16H22F2N2O2 — CID 155229608

IUPAC2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(F)c(F)c2)CCCN1C(=O)O
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)14-10-19(7-4-8-20(14)15(21)22)11-5-6-12(17)13(18)9-11/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,21,22)
InChIKeyXUGFNNLBEKXSIY-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.57
Rot. Bonds1

About 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid

2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 155229608) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid
PubChem CID155229608
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(F)c(F)c2)CCCN1C(=O)O
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)14-10-19(7-4-8-20(14)15(21)22)11-5-6-12(17)13(18)9-11/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,21,22)
InChIKeyXUGFNNLBEKXSIY-UHFFFAOYSA-N
XLogP3.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid (CID 155229608) is 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid is CC(C)(C)C1CN(c2ccc(F)c(F)c2)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is XUGFNNLBEKXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)14-10-19(7-4-8-20(14)15(21)22)11-5-6-12(17)13(18)9-11/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid?
2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 155229608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).