(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one

C17H17NO2 — CID 11277153

IUPAC(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one
SMILESO=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OCC=CN12)c1ccccc13
InChIInChI=1S/C17H17NO2/c19-16-13-7-6-11-10-15(13)17(18(16)8-3-9-20-17)14-5-2-1-4-12(11)14/h1-5,8,11,13,15H,6-7,9-10H2/t11-,13+,15-,17+/m1/s1
InChIKeyIJXZBPZOIXDAOF-GKKDWNQVSA-N
MW267.33 g/mol
LogP2.74
Rot. Bonds

About (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one

(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one (PubChem CID 11277153) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one.

Molecular Properties

Compound Name(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one
PubChem CID11277153
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one
SMILESO=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OCC=CN12)c1ccccc13
InChIInChI=1S/C17H17NO2/c19-16-13-7-6-11-10-15(13)17(18(16)8-3-9-20-17)14-5-2-1-4-12(11)14/h1-5,8,11,13,15H,6-7,9-10H2/t11-,13+,15-,17+/m1/s1
InChIKeyIJXZBPZOIXDAOF-GKKDWNQVSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one with MolForge

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Related Compounds

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6a,8-Diphenyl-11-oxoperhydroisoindolo[2,1-a][3,1]benzoxazine
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(3S,8R,10R,11S,16R)-10-(4-methylphenyl)-9-oxa-1-azatetracyclo[8.7.0.03,8.011,16]heptadecan-17-one
CID 21680539
(2R,7R,10R,11R,16R)-10-(4-methylphenyl)-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
CID 101921096
(2-Benzyl-1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-4-yl) 2-methylbutanoate
CID 59095352
(4aS,6aS,6bS,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
CID 10993030
(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
CID 11036779
(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one
CID 11209865
10b-(4-methylphenyl)-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 11219647
(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 11414887
(4aR,6aR,6bS,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
CID 11732104
(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
CID 15536946

Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one?
The IUPAC name of (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one (CID 11277153) is (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one.
What is the SMILES notation for (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one?
The canonical SMILES for (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one is O=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OCC=CN12)c1ccccc13.
What is the InChIKey of (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one?
The InChIKey is IJXZBPZOIXDAOF-GKKDWNQVSA-N. The full InChI is InChI=1S/C17H17NO2/c19-16-13-7-6-11-10-15(13)17(18(16)8-3-9-20-17)14-5-2-1-4-12(11)14/h1-5,8,11,13,15H,6-7,9-10H2/t11-,13+,15-,17+/m1/s1.
What are the key properties of (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one?
(1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one has a molecular weight of 267.33 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,18R)-2-oxa-6-azapentacyclo[9.6.2.01,6.08,18.012,17]nonadeca-4,12,14,16-tetraen-7-one is sourced from PubChem (CID 11277153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).