(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine

C14H19NO — CID 54857340

IUPAC(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
SMILESc1ccc2c(c1)N[C@@H]1CCCCCC[C@@H]1O2
InChIInChI=1S/C14H19NO/c1-2-4-9-13-11(7-3-1)15-12-8-5-6-10-14(12)16-13/h5-6,8,10-11,13,15H,1-4,7,9H2/t11-,13+/m1/s1
InChIKeyBPSCTCNQLNDRAL-YPMHNXCESA-N
MW217.31 g/mol
LogP3.58
Rot. Bonds

About (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine

(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine (PubChem CID 54857340) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine.

Molecular Properties

Compound Name(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
PubChem CID54857340
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
SMILESc1ccc2c(c1)N[C@@H]1CCCCCC[C@@H]1O2
InChIInChI=1S/C14H19NO/c1-2-4-9-13-11(7-3-1)15-12-8-5-6-10-14(12)16-13/h5-6,8,10-11,13,15H,1-4,7,9H2/t11-,13+/m1/s1
InChIKeyBPSCTCNQLNDRAL-YPMHNXCESA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine with MolForge

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Related Compounds

2-fluoro-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 115825695
3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine
CID 115825557
8-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620876
7-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620880
1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
CID 115825603
3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
CID 84624877
6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid
CID 84627452
2-(3,4-dihydro-2H-chromen-2-yl)-2,3-dihydro-1H-indole
CID 91333420
2-(2,3-dihydro-1-benzofuran-2-yl)piperidine
CID 54034431
1,3-dimethyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825472
2-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,3-benzoxazole
CID 66584986
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378

Frequently Asked Questions

What is the IUPAC name of (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine?
The IUPAC name of (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine (CID 54857340) is (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine.
What is the SMILES notation for (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine?
The canonical SMILES for (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine is c1ccc2c(c1)N[C@@H]1CCCCCC[C@@H]1O2.
What is the InChIKey of (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine?
The InChIKey is BPSCTCNQLNDRAL-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO/c1-2-4-9-13-11(7-3-1)15-12-8-5-6-10-14(12)16-13/h5-6,8,10-11,13,15H,1-4,7,9H2/t11-,13+/m1/s1.
What are the key properties of (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine?
(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine has a molecular weight of 217.31 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine is sourced from PubChem (CID 54857340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).