7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine

C10H19NO — CID 43498454

IUPAC7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCC1CCC2OCCCNC2C1
InChIInChI=1S/C10H19NO/c1-8-3-4-10-9(7-8)11-5-2-6-12-10/h8-11H,2-7H2,1H3
InChIKeyTYCNKJGAGJLWOP-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.55
Rot. Bonds

About 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine

7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (PubChem CID 43498454) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.

Molecular Properties

Compound Name7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
PubChem CID43498454
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCC1CCC2OCCCNC2C1
InChIInChI=1S/C10H19NO/c1-8-3-4-10-9(7-8)11-5-2-6-12-10/h8-11H,2-7H2,1H3
InChIKeyTYCNKJGAGJLWOP-UHFFFAOYSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine with MolForge

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Related Compounds

4-methyl-2-(oxolan-2-yl)piperidine
CID 130533417
7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
CID 60916186
3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine
CID 43608951
(3aS,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
CID 96637802
(4aS,6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 129360669
(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 124709188
(6R)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 174100018
(2R,4S)-2-[(2R,5R)-5-ethyloxolan-2-yl]-4-methylpiperidine
CID 124526522
(2R,4R)-2-[(2R,5R)-5-ethyloxolan-2-yl]-4-methylpiperidine
CID 124709099
(2S,4R)-2-[(2R,5S)-5-ethyloxolan-2-yl]-4-methylpiperidine
CID 95566939
6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;hydrochloride
CID 155858923
ethane;2-methyl-1,3-oxazinane
CID 142204498

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The IUPAC name of 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (CID 43498454) is 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.
What is the SMILES notation for 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The canonical SMILES for 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is CC1CCC2OCCCNC2C1.
What is the InChIKey of 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The InChIKey is TYCNKJGAGJLWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-8-3-4-10-9(7-8)11-5-2-6-12-10/h8-11H,2-7H2,1H3.
What are the key properties of 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine has a molecular weight of 169.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is sourced from PubChem (CID 43498454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).