2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

C15H20F2N4O2 — CID 84594649

IUPAC2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(N1CCCN(c2ncccn2)CC1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C15H20F2N4O2/c16-15(17,14(23)4-1-5-14)12(22)20-8-3-9-21(11-10-20)13-18-6-2-7-19-13/h2,6-7,23H,1,3-5,8-11H2
InChIKeyJLCCGUIJNVXCLQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.07
Rot. Bonds3

About 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 84594649) has the molecular formula C15H20F2N4O2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID84594649
Molecular FormulaC15H20F2N4O2
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(N1CCCN(c2ncccn2)CC1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C15H20F2N4O2/c16-15(17,14(23)4-1-5-14)12(22)20-8-3-9-21(11-10-20)13-18-6-2-7-19-13/h2,6-7,23H,1,3-5,8-11H2
InChIKeyJLCCGUIJNVXCLQ-UHFFFAOYSA-N
XLogP1.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (CID 84594649) is 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(N1CCCN(c2ncccn2)CC1)C(F)(F)C1(O)CCC1.
What is the InChIKey of 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is JLCCGUIJNVXCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O2/c16-15(17,14(23)4-1-5-14)12(22)20-8-3-9-21(11-10-20)13-18-6-2-7-19-13/h2,6-7,23H,1,3-5,8-11H2.
What are the key properties of 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 326.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 84594649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).