cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone

C13H17FN4O — CID 133499149

IUPACcyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H17FN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2
InChIKeyDANPZFBGPHGTMR-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.06
Rot. Bonds2

About cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133499149) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133499149
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Namecyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H17FN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2
InChIKeyDANPZFBGPHGTMR-UHFFFAOYSA-N
XLogP1.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone (CID 133499149) is cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2ncc(F)cn2)CC1.
What is the InChIKey of cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DANPZFBGPHGTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2.
What are the key properties of cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 264.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).