[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H25N3O2 — CID 126435893

IUPAC[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESC[C@@]1(C(=O)N2CCCN(Cc3ccccn3)CC2)CCCO1
InChIInChI=1S/C17H25N3O2/c1-17(7-4-13-22-17)16(21)20-10-5-9-19(11-12-20)14-15-6-2-3-8-18-15/h2-3,6,8H,4-5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyNENTYWCLKXHVSJ-KRWDZBQOSA-N
MW303.41 g/mol
LogP1.68
Rot. Bonds3

About [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 126435893) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID126435893
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESC[C@@]1(C(=O)N2CCCN(Cc3ccccn3)CC2)CCCO1
InChIInChI=1S/C17H25N3O2/c1-17(7-4-13-22-17)16(21)20-10-5-9-19(11-12-20)14-15-6-2-3-8-18-15/h2-3,6,8H,4-5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyNENTYWCLKXHVSJ-KRWDZBQOSA-N
XLogP1.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(3-methylpiperidin-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119947468
2-[(3R)-oxolan-3-yl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 126445697
azetidin-1-yl-[4-pyrazol-1-yl-1-(pyridin-2-ylmethyl)piperidin-4-yl]methanone
CID 155873362
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 70776688
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
CID 3808346
3-methyl-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 115873664
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 126435893) is [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is C[C@@]1(C(=O)N2CCCN(Cc3ccccn3)CC2)CCCO1.
What is the InChIKey of [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NENTYWCLKXHVSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(7-4-13-22-17)16(21)20-10-5-9-19(11-12-20)14-15-6-2-3-8-18-15/h2-3,6,8H,4-5,7,9-14H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 303.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 126435893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).