3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

C16H31NO — CID 106364304

IUPAC3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESCC(C)CC1OCC2CCCCC2NC1C(C)C
InChIInChI=1S/C16H31NO/c1-11(2)9-15-16(12(3)4)17-14-8-6-5-7-13(14)10-18-15/h11-17H,5-10H2,1-4H3
InChIKeyZRSQWNZTOLTRJY-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.60
Rot. Bonds3

About 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (PubChem CID 106364304) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
PubChem CID106364304
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESCC(C)CC1OCC2CCCCC2NC1C(C)C
InChIInChI=1S/C16H31NO/c1-11(2)9-15-16(12(3)4)17-14-8-6-5-7-13(14)10-18-15/h11-17H,5-10H2,1-4H3
InChIKeyZRSQWNZTOLTRJY-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The IUPAC name of 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (CID 106364304) is 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.
What is the SMILES notation for 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The canonical SMILES for 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is CC(C)CC1OCC2CCCCC2NC1C(C)C.
What is the InChIKey of 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The InChIKey is ZRSQWNZTOLTRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-11(2)9-15-16(12(3)4)17-14-8-6-5-7-13(14)10-18-15/h11-17H,5-10H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine has a molecular weight of 253.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-propan-2-yl-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is sourced from PubChem (CID 106364304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).