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

C12H23NO — CID 60916186

IUPAC7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCCCC1CCC2OCCCNC2C1
InChIInChI=1S/C12H23NO/c1-2-4-10-5-6-12-11(9-10)13-7-3-8-14-12/h10-13H,2-9H2,1H3
InChIKeyXVOCWNWQQVZDJT-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.33
Rot. Bonds2

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

7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (PubChem CID 60916186) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.

Molecular Properties

Compound Name7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
PubChem CID60916186
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
SMILESCCCC1CCC2OCCCNC2C1
InChIInChI=1S/C12H23NO/c1-2-4-10-5-6-12-11(9-10)13-7-3-8-14-12/h10-13H,2-9H2,1H3
InChIKeyXVOCWNWQQVZDJT-UHFFFAOYSA-N
XLogP2.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

7-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine
CID 43498454
1',1'-dimethyl-6-propylspiro[3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-2,4'-cyclohexane]
CID 65118073
4-methyl-2-(oxolan-2-yl)piperidine
CID 130533417
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,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 124709188
8-chloro-2-propyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825541
(3aR,7aR)-2-ethyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine
CID 154970415
(3aS,7aS)-2-ethyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine
CID 154970470
2-(azepan-2-yl)-4-propylcyclohexan-1-one
CID 79539667
2-(azocan-2-yl)-4-propylcyclohexan-1-one
CID 114239631
(6R)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 174100018

Frequently Asked Questions

What is the IUPAC name of 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The IUPAC name of 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine (CID 60916186) is 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine.
What is the SMILES notation for 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The canonical SMILES for 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is CCCC1CCC2OCCCNC2C1.
What is the InChIKey of 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
The InChIKey is XVOCWNWQQVZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-4-10-5-6-12-11(9-10)13-7-3-8-14-12/h10-13H,2-9H2,1H3.
What are the key properties of 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine?
7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine has a molecular weight of 197.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]oxazepine is sourced from PubChem (CID 60916186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).