spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]

C16H21NO — CID 65102288

IUPACspiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]
SMILESc1ccc2c(c1)CCC1NCC3(CCCC3)OC21
InChIInChI=1S/C16H21NO/c1-2-6-13-12(5-1)7-8-14-15(13)18-16(11-17-14)9-3-4-10-16/h1-2,5-6,14-15,17H,3-4,7-11H2
InChIKeyVJTXSSGIEHHTQE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.98
Rot. Bonds

About spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]

spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] (PubChem CID 65102288) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane].

Molecular Properties

Compound Namespiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]
PubChem CID65102288
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Namespiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]
SMILESc1ccc2c(c1)CCC1NCC3(CCCC3)OC21
InChIInChI=1S/C16H21NO/c1-2-6-13-12(5-1)7-8-14-15(13)18-16(11-17-14)9-3-4-10-16/h1-2,5-6,14-15,17H,3-4,7-11H2
InChIKeyVJTXSSGIEHHTQE-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] with MolForge

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Related Compounds

(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
2-(2-fluorophenyl)-3-methyl-1-oxa-4-azaspiro[5.6]dodecane
CID 115996216
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
spiro[3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-5,1'-cyclohexane]
CID 62520727
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
CID 122456819
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
2-(2-cyclopropylphenyl)-1-oxa-4-azaspiro[5.5]undecane
CID 79972113
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313
spiro[1,4-dihydroisochromene-3,1'-cyclohexane]-1-ol
CID 2752895
2-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4-tetrahydroquinoline
CID 79906700
2-methyl-2-(2-methylpropyl)-4,4a,5,9b-tetrahydro-3H-indeno[1,2-b][1,4]oxazine
CID 66178960
8-bromo-6,6a,7,11b-tetrahydro-5H-benzo[c]carbazole
CID 146341834

Frequently Asked Questions

What is the IUPAC name of spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]?
The IUPAC name of spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] (CID 65102288) is spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane].
What is the SMILES notation for spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]?
The canonical SMILES for spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] is c1ccc2c(c1)CCC1NCC3(CCCC3)OC21.
What is the InChIKey of spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]?
The InChIKey is VJTXSSGIEHHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-6-13-12(5-1)7-8-14-15(13)18-16(11-17-14)9-3-4-10-16/h1-2,5-6,14-15,17H,3-4,7-11H2.
What are the key properties of spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]?
spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] has a molecular weight of 243.35 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane] is sourced from PubChem (CID 65102288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).