(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene

C15H19NO — CID 98159599

IUPAC(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
SMILESc1ccc2c(c1)O[C@@]13CCCC[C@@H]1[C@H]2NCC3
InChIInChI=1S/C15H19NO/c1-2-7-13-11(5-1)14-12-6-3-4-8-15(12,17-13)9-10-16-14/h1-2,5,7,12,14,16H,3-4,6,8-10H2/t12-,14+,15-/m1/s1
InChIKeyKCYFTAPCHLTSLC-VHDGCEQUSA-N
MW229.32 g/mol
LogP3.04
Rot. Bonds

About (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene

(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene (PubChem CID 98159599) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene.

Molecular Properties

Compound Name(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
PubChem CID98159599
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
SMILESc1ccc2c(c1)O[C@@]13CCCC[C@@H]1[C@H]2NCC3
InChIInChI=1S/C15H19NO/c1-2-7-13-11(5-1)14-12-6-3-4-8-15(12,17-13)9-10-16-14/h1-2,5,7,12,14,16H,3-4,6,8-10H2/t12-,14+,15-/m1/s1
InChIKeyKCYFTAPCHLTSLC-VHDGCEQUSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,9S,10S)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
CID 7279011
(3S)-spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
CID 155095733
(1S,4aS,8aR)-1-(2-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 40530308
spiro[3H-1-benzofuran-2,1'-cyclopentane]-3-carbaldehyde
CID 117046108
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
CID 100822502
(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51427393
(1R,4aS,8aS)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 908690
5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 83705398
1-(2,3-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6456030
(1R,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 51373432
(1S,4aR,8aR)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 907999
(1S,4aS,8aS)-1-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6542973

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene?
The IUPAC name of (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene (CID 98159599) is (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene.
What is the SMILES notation for (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene?
The canonical SMILES for (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene is c1ccc2c(c1)O[C@@]13CCCC[C@@H]1[C@H]2NCC3.
What is the InChIKey of (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene?
The InChIKey is KCYFTAPCHLTSLC-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-7-13-11(5-1)14-12-6-3-4-8-15(12,17-13)9-10-16-14/h1-2,5,7,12,14,16H,3-4,6,8-10H2/t12-,14+,15-/m1/s1.
What are the key properties of (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene?
(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene has a molecular weight of 229.32 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene is sourced from PubChem (CID 98159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).