3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine

C19H29NO — CID 115825557

IUPAC3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine
SMILESCc1ccc2c(c1)OC1CCCCCCCCCCC1N2
InChIInChI=1S/C19H29NO/c1-15-12-13-17-19(14-15)21-18-11-9-7-5-3-2-4-6-8-10-16(18)20-17/h12-14,16,18,20H,2-11H2,1H3
InChIKeyTYORAUQGYWQYOX-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.45
Rot. Bonds

About 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine

3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine (PubChem CID 115825557) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine.

Molecular Properties

Compound Name3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine
PubChem CID115825557
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine
SMILESCc1ccc2c(c1)OC1CCCCCCCCCCC1N2
InChIInChI=1S/C19H29NO/c1-15-12-13-17-19(14-15)21-18-11-9-7-5-3-2-4-6-8-10-16(18)20-17/h12-14,16,18,20H,2-11H2,1H3
InChIKeyTYORAUQGYWQYOX-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine with MolForge

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Related Compounds

7-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620880
(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 54857340
2-ethyl-7-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825575
2-fluoro-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 115825695
8-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620876
1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
CID 115825603
(4aR,9aR)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazole
CID 7007370
2,2,8-trimethyl-1,3,4,4a,10,10a-hexahydrophenoxazine
CID 115825597
6-methyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-amine
CID 155464717
7-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole
CID 84654717
7-chloro-2-ethyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 114287020
(10bR)-9-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole
CID 71128959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine?
The IUPAC name of 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine (CID 115825557) is 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine.
What is the SMILES notation for 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine?
The canonical SMILES for 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine is Cc1ccc2c(c1)OC1CCCCCCCCCCC1N2.
What is the InChIKey of 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine?
The InChIKey is TYORAUQGYWQYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-15-12-13-17-19(14-15)21-18-11-9-7-5-3-2-4-6-8-10-16(18)20-17/h12-14,16,18,20H,2-11H2,1H3.
What are the key properties of 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine?
3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine has a molecular weight of 287.45 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7,8,9,10,11,12,13,14,15,15a,16-dodecahydro-5aH-cyclododeca[b][1,4]benzoxazine is sourced from PubChem (CID 115825557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).