4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide

C14H23F2N3O2 — CID 129425205

IUPAC4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C14H23F2N3O2/c15-13(16)9-18-4-1-5-19(7-6-18)14(20)17-11-8-10-2-3-12(11)21-10/h10-13H,1-9H2,(H,17,20)/t10-,11-,12-/m1/s1
InChIKeyNORUTVYJUIAICG-IJLUTSLNSA-N
MW303.35 g/mol
LogP1.29
Rot. Bonds3

About 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 129425205) has the molecular formula C14H23F2N3O2 and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID129425205
Molecular FormulaC14H23F2N3O2
Molecular Weight303.35 g/mol
Exact Mass303.18
IUPAC Name4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C14H23F2N3O2/c15-13(16)9-18-4-1-5-19(7-6-18)14(20)17-11-8-10-2-3-12(11)21-10/h10-13H,1-9H2,(H,17,20)/t10-,11-,12-/m1/s1
InChIKeyNORUTVYJUIAICG-IJLUTSLNSA-N
XLogP1.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(2-methoxycyclohexyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71867805
4-(2,2-difluoroethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane-1-carboxamide
CID 86781718
N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87007566
N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565791
N-[(1S,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565792
N-[(1R,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565793
N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565794
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 113808374
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115694648
4-(2,2-difluoroethyl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
CID 129425204
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 75426499
2-[4-(7-Oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 80715459

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide (CID 129425205) is 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is NORUTVYJUIAICG-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H23F2N3O2/c15-13(16)9-18-4-1-5-19(7-6-18)14(20)17-11-8-10-2-3-12(11)21-10/h10-13H,1-9H2,(H,17,20)/t10-,11-,12-/m1/s1.
What are the key properties of 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 303.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 129425205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).