(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol

C18H22N2O2 — CID 5492080

IUPAC(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol
SMILESC[C@H]1O[C@@]2(C)c3[nH]c4ccccc4c3CN3CC[C@H]2[C@@]1(O)C3
InChIInChI=1S/C18H22N2O2/c1-11-18(21)10-20-8-7-15(18)17(2,22-11)16-13(9-20)12-5-3-4-6-14(12)19-16/h3-6,11,15,19,21H,7-10H2,1-2H3/t11-,15-,17-,18-/m1/s1
InChIKeyGRYLPQMKUYUVAD-ZSRAPXMWSA-N
MW298.39 g/mol
LogP2.37
Rot. Bonds

About (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol

(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol (PubChem CID 5492080) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol.

Molecular Properties

Compound Name(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol
PubChem CID5492080
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol
SMILESC[C@H]1O[C@@]2(C)c3[nH]c4ccccc4c3CN3CC[C@H]2[C@@]1(O)C3
InChIInChI=1S/C18H22N2O2/c1-11-18(21)10-20-8-7-15(18)17(2,22-11)16-13(9-20)12-5-3-4-6-14(12)19-16/h3-6,11,15,19,21H,7-10H2,1-2H3/t11-,15-,17-,18-/m1/s1
InChIKeyGRYLPQMKUYUVAD-ZSRAPXMWSA-N
XLogP2.37
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol?
The IUPAC name of (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol (CID 5492080) is (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol.
What is the SMILES notation for (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol?
The canonical SMILES for (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol is C[C@H]1O[C@@]2(C)c3[nH]c4ccccc4c3CN3CC[C@H]2[C@@]1(O)C3.
What is the InChIKey of (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol?
The InChIKey is GRYLPQMKUYUVAD-ZSRAPXMWSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11-18(21)10-20-8-7-15(18)17(2,22-11)16-13(9-20)12-5-3-4-6-14(12)19-16/h3-6,11,15,19,21H,7-10H2,1-2H3/t11-,15-,17-,18-/m1/s1.
What are the key properties of (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol?
(12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol has a molecular weight of 298.39 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14R,15R,16S)-12,14-dimethyl-13-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraen-15-ol is sourced from PubChem (CID 5492080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).