tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate

C15H22FN3O2 — CID 171323898

IUPACtert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-9-5-8-18(10-11-19)13-12(16)6-4-7-17-13/h4,6-7H,5,8-11H2,1-3H3
InChIKeyIIZQWBOVUASZCM-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 171323898) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID171323898
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nametert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-9-5-8-18(10-11-19)13-12(16)6-4-7-17-13/h4,6-7H,5,8-11H2,1-3H3
InChIKeyIIZQWBOVUASZCM-UHFFFAOYSA-N
XLogP2.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 139512603
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-[3-(2,3,4,5-tetrahydropyridin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541732
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate (CID 171323898) is tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ncccc2F)CC1.
What is the InChIKey of tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IIZQWBOVUASZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-9-5-8-18(10-11-19)13-12(16)6-4-7-17-13/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171323898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).