(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane

C16H28N2O2 — CID 124852526

IUPAC(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
SMILESC[C@@H]1CN(CC#CCN2CCCO[C@H](C)C2)CCCO1
InChIInChI=1S/C16H28N2O2/c1-15-13-17(9-5-11-19-15)7-3-4-8-18-10-6-12-20-16(2)14-18/h15-16H,5-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyVAMUFKDNXADZGX-HZPDHXFCSA-N
MW280.41 g/mol
LogP1.21
Rot. Bonds2

About (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane

(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane (PubChem CID 124852526) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
PubChem CID124852526
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
SMILESC[C@@H]1CN(CC#CCN2CCCO[C@H](C)C2)CCCO1
InChIInChI=1S/C16H28N2O2/c1-15-13-17(9-5-11-19-15)7-3-4-8-18-10-6-12-20-16(2)14-18/h15-16H,5-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyVAMUFKDNXADZGX-HZPDHXFCSA-N
XLogP1.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
CID 62987056
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753
2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid
CID 62972400
3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pentan-3-amine
CID 79814119
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclopentan-1-amine
CID 62974788
(2R)-1,1,1-trifluoro-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 129412710
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
[5-[(2-methyl-1,4-oxazepan-4-yl)methyl]oxolan-2-yl]methanamine
CID 62974112
6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-amine
CID 106799763

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane?
The IUPAC name of (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane (CID 124852526) is (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane.
What is the SMILES notation for (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane?
The canonical SMILES for (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane is C[C@@H]1CN(CC#CCN2CCCO[C@H](C)C2)CCCO1.
What is the InChIKey of (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane?
The InChIKey is VAMUFKDNXADZGX-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15-13-17(9-5-11-19-15)7-3-4-8-18-10-6-12-20-16(2)14-18/h15-16H,5-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane?
(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane has a molecular weight of 280.41 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane is sourced from PubChem (CID 124852526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).