1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine

C14H19NO — CID 115825603

IUPAC1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
SMILESCc1cccc2c1NC1CCCCCC1O2
InChIInChI=1S/C14H19NO/c1-10-6-5-9-13-14(10)15-11-7-3-2-4-8-12(11)16-13/h5-6,9,11-12,15H,2-4,7-8H2,1H3
InChIKeyIZGGKHGIZGRZKS-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.50
Rot. Bonds

About 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine

1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine (PubChem CID 115825603) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine.

Molecular Properties

Compound Name1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
PubChem CID115825603
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
SMILESCc1cccc2c1NC1CCCCCC1O2
InChIInChI=1S/C14H19NO/c1-10-6-5-9-13-14(10)15-11-7-3-2-4-8-12(11)16-13/h5-6,9,11-12,15H,2-4,7-8H2,1H3
InChIKeyIZGGKHGIZGRZKS-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine?
The IUPAC name of 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine (CID 115825603) is 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine.
What is the SMILES notation for 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine?
The canonical SMILES for 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine is Cc1cccc2c1NC1CCCCCC1O2.
What is the InChIKey of 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine?
The InChIKey is IZGGKHGIZGRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-6-5-9-13-14(10)15-11-7-3-2-4-8-12(11)16-13/h5-6,9,11-12,15H,2-4,7-8H2,1H3.
What are the key properties of 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine?
1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine has a molecular weight of 217.31 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine is sourced from PubChem (CID 115825603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).