5,6,7-tri(propan-2-yl)-1,4-oxazepane

C14H29NO — CID 164721168

IUPAC5,6,7-tri(propan-2-yl)-1,4-oxazepane
SMILESCC(C)C1NCCOC(C(C)C)C1C(C)C
InChIInChI=1S/C14H29NO/c1-9(2)12-13(10(3)4)15-7-8-16-14(12)11(5)6/h9-15H,7-8H2,1-6H3
InChIKeyANDAJCLPLYWFCB-UHFFFAOYSA-N
MW227.39 g/mol
LogP2.93
Rot. Bonds3

About 5,6,7-tri(propan-2-yl)-1,4-oxazepane

5,6,7-tri(propan-2-yl)-1,4-oxazepane (PubChem CID 164721168) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 5,6,7-tri(propan-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name5,6,7-tri(propan-2-yl)-1,4-oxazepane
PubChem CID164721168
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name5,6,7-tri(propan-2-yl)-1,4-oxazepane
SMILESCC(C)C1NCCOC(C(C)C)C1C(C)C
InChIInChI=1S/C14H29NO/c1-9(2)12-13(10(3)4)15-7-8-16-14(12)11(5)6/h9-15H,7-8H2,1-6H3
InChIKeyANDAJCLPLYWFCB-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
CID 11819443
3-Butyl-2-methyl-1,4-oxazepane
CID 68361587
2-Cyclopentyl-1,4-oxazepane
CID 82598086
2-Methyl-6-pentan-3-yl-1,4-oxazepane
CID 91198388
N-ethyl-3-methoxy-2,6-dimethylheptan-4-amine
CID 116720182
2-(Cyclohexadecylmethyl)-1,4-oxazepane
CID 117766878
7-Ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol
CID 131977997
(4S)-4-methyl-2-(oxepan-2-yl)piperidine
CID 134331407
6,7-Di(propan-2-yl)-1,4-oxazepane
CID 137487101
N-ethyl-4-methoxy-2,6-dimethylheptan-3-amine
CID 140101349
4-ethoxy-N,2,6-trimethylheptan-3-amine
CID 140101354
4-ethoxy-N-ethyl-2,6-dimethylheptan-3-amine
CID 140101401

Frequently Asked Questions

What is the IUPAC name of 5,6,7-tri(propan-2-yl)-1,4-oxazepane?
The IUPAC name of 5,6,7-tri(propan-2-yl)-1,4-oxazepane (CID 164721168) is 5,6,7-tri(propan-2-yl)-1,4-oxazepane.
What is the SMILES notation for 5,6,7-tri(propan-2-yl)-1,4-oxazepane?
The canonical SMILES for 5,6,7-tri(propan-2-yl)-1,4-oxazepane is CC(C)C1NCCOC(C(C)C)C1C(C)C.
What is the InChIKey of 5,6,7-tri(propan-2-yl)-1,4-oxazepane?
The InChIKey is ANDAJCLPLYWFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-9(2)12-13(10(3)4)15-7-8-16-14(12)11(5)6/h9-15H,7-8H2,1-6H3.
What are the key properties of 5,6,7-tri(propan-2-yl)-1,4-oxazepane?
5,6,7-tri(propan-2-yl)-1,4-oxazepane has a molecular weight of 227.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-tri(propan-2-yl)-1,4-oxazepane is sourced from PubChem (CID 164721168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).