1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one

C17H23N3O2 — CID 136534066

IUPAC1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H23N3O2/c21-16(8-7-15-4-1-2-9-18-15)19-10-3-11-20(13-12-19)17(22)14-5-6-14/h1-2,4,9,14H,3,5-8,10-13H2
InChIKeyWAWAVEYKUKIRSY-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.49
Rot. Bonds4

About 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 136534066) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID136534066
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H23N3O2/c21-16(8-7-15-4-1-2-9-18-15)19-10-3-11-20(13-12-19)17(22)14-5-6-14/h1-2,4,9,14H,3,5-8,10-13H2
InChIKeyWAWAVEYKUKIRSY-UHFFFAOYSA-N
XLogP1.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
3-pyridin-2-yl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289968
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 25288026
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95759735
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one (CID 136534066) is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is WAWAVEYKUKIRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-16(8-7-15-4-1-2-9-18-15)19-10-3-11-20(13-12-19)17(22)14-5-6-14/h1-2,4,9,14H,3,5-8,10-13H2.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 301.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 136534066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).