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

C17H25NO2 — CID 106364286

IUPAC3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESc1ccc(COCC2CNC3CCCCC3CO2)cc1
InChIInChI=1S/C17H25NO2/c1-2-6-14(7-3-1)11-19-13-16-10-18-17-9-5-4-8-15(17)12-20-16/h1-3,6-7,15-18H,4-5,8-13H2
InChIKeyKAHWPVBTRFPLTR-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.75
Rot. Bonds4

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

3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (PubChem CID 106364286) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
PubChem CID106364286
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESc1ccc(COCC2CNC3CCCCC3CO2)cc1
InChIInChI=1S/C17H25NO2/c1-2-6-14(7-3-1)11-19-13-16-10-18-17-9-5-4-8-15(17)12-20-16/h1-3,6-7,15-18H,4-5,8-13H2
InChIKeyKAHWPVBTRFPLTR-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine with MolForge

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Related Compounds

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CID 11086853
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CID 175076963
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(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
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(2R,4R,5R)-5-ethyl-2-(phenylmethoxymethyl)oxan-4-ol
CID 24764148
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
(2S)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 46862703
(2R)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 130750045
(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one
CID 90354901
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CID 75080085

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The IUPAC name of 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (CID 106364286) is 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.
What is the SMILES notation for 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The canonical SMILES for 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is c1ccc(COCC2CNC3CCCCC3CO2)cc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The InChIKey is KAHWPVBTRFPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-6-14(7-3-1)11-19-13-16-10-18-17-9-5-4-8-15(17)12-20-16/h1-3,6-7,15-18H,4-5,8-13H2.
What are the key properties of 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine has a molecular weight of 275.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is sourced from PubChem (CID 106364286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).