(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol

C13H13NO2 — CID 697616

IUPAC(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
SMILESCc1nc2c(o1)CCc1ccccc1[C@@H]2O
InChIInChI=1S/C13H13NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-5,13,15H,6-7H2,1H3/t13-/m0/s1
InChIKeyTXKVXQAFACOKFT-ZDUSSCGKSA-N
MW215.25 g/mol
LogP2.16
Rot. Bonds

About (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol

(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol (PubChem CID 697616) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol.

Molecular Properties

Compound Name(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
PubChem CID697616
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol
SMILESCc1nc2c(o1)CCc1ccccc1[C@@H]2O
InChIInChI=1S/C13H13NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-5,13,15H,6-7H2,1H3/t13-/m0/s1
InChIKeyTXKVXQAFACOKFT-ZDUSSCGKSA-N
XLogP2.16
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
CID 567536
(2S)-5-methyl-2-(4-methylpiperazin-1-yl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
CID 736003
5-methyl-6-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-2-ol
CID 67576488
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
(7R)-4-methyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-7-amine
CID 124706953
4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 139748942
tris(2,3-dihydro-1H-inden-1-ol);ethane
CID 19770523
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
11-hydroxy-5-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,10-dione
CID 16742187
methane;2-prop-2-enyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol;trimethyl(prop-2-enyl)silane
CID 159442768
1-(2-oxo-3,4-dihydro-1H-naphthalene-1-carbonyl)-3,4-dihydro-1H-naphthalen-2-one
CID 175094651
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol?
The IUPAC name of (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol (CID 697616) is (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol.
What is the SMILES notation for (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol?
The canonical SMILES for (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol is Cc1nc2c(o1)CCc1ccccc1[C@@H]2O.
What is the InChIKey of (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol?
The InChIKey is TXKVXQAFACOKFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-5,13,15H,6-7H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol?
(2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol has a molecular weight of 215.25 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol is sourced from PubChem (CID 697616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).