(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one

C14H17NO2 — CID 102029940

IUPAC(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one
SMILESCC1=N[C@]23C=CC(=O)C=C2CC[C@@](C)(CC3)O1
InChIInChI=1S/C14H17NO2/c1-10-15-14-6-4-12(16)9-11(14)3-5-13(2,17-10)7-8-14/h4,6,9H,3,5,7-8H2,1-2H3/t13-,14-/m0/s1
InChIKeySQRGTCSNJVZSSJ-KBPBESRZSA-N
MW231.29 g/mol
LogP2.57
Rot. Bonds

About (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one

(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one (PubChem CID 102029940) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one.

Molecular Properties

Compound Name(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one
PubChem CID102029940
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one
SMILESCC1=N[C@]23C=CC(=O)C=C2CC[C@@](C)(CC3)O1
InChIInChI=1S/C14H17NO2/c1-10-15-14-6-4-12(16)9-11(14)3-5-13(2,17-10)7-8-14/h4,6,9H,3,5,7-8H2,1-2H3/t13-,14-/m0/s1
InChIKeySQRGTCSNJVZSSJ-KBPBESRZSA-N
XLogP2.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one with MolForge

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Related Compounds

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(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
4a-methyl-7,8-dihydronaphthalen-2-one
CID 20713787
(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 66557184
(1S,2S,4R,9R,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
CID 46863901
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(4aR,4bS,10aR,10bR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 124541022
(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
CID 162933434
(1S,2S,3'S,4S,4'R,6S,7S,8S,9R,10S,13S,14R)-7-hydroxy-3',4',8,10,14-pentamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-diene-6,5'-oxolane]-2',17-dione
CID 73356967
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-8-propanoyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one;methanol
CID 144639260
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one?
The IUPAC name of (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one (CID 102029940) is (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one.
What is the SMILES notation for (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one?
The canonical SMILES for (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one is CC1=N[C@]23C=CC(=O)C=C2CC[C@@](C)(CC3)O1.
What is the InChIKey of (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one?
The InChIKey is SQRGTCSNJVZSSJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-15-14-6-4-12(16)9-11(14)3-5-13(2,17-10)7-8-14/h4,6,9H,3,5,7-8H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one?
(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one has a molecular weight of 231.29 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one is sourced from PubChem (CID 102029940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).