2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol

C20H23N3O2 — CID 154854456

IUPAC2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol
SMILESCN1CC[C@@]23N[C@@H](N[C@@H](c4ccccc4O)[C@H]2C1)c1ccccc1O3
InChIInChI=1S/C20H23N3O2/c1-23-11-10-20-15(12-23)18(13-6-2-4-8-16(13)24)21-19(22-20)14-7-3-5-9-17(14)25-20/h2-9,15,18-19,21-22,24H,10-12H2,1H3/t15-,18+,19-,20+/m1/s1
InChIKeyQIHWHUQGGDZXRB-NMLACTOBSA-N
MW337.42 g/mol
LogP2.37
Rot. Bonds1

About 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol

2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol (PubChem CID 154854456) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol.

Molecular Properties

Compound Name2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol
PubChem CID154854456
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol
SMILESCN1CC[C@@]23N[C@@H](N[C@@H](c4ccccc4O)[C@H]2C1)c1ccccc1O3
InChIInChI=1S/C20H23N3O2/c1-23-11-10-20-15(12-23)18(13-6-2-4-8-16(13)24)21-19(22-20)14-7-3-5-9-17(14)25-20/h2-9,15,18-19,21-22,24H,10-12H2,1H3/t15-,18+,19-,20+/m1/s1
InChIKeyQIHWHUQGGDZXRB-NMLACTOBSA-N
XLogP2.37
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol?
The IUPAC name of 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol (CID 154854456) is 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol.
What is the SMILES notation for 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol?
The canonical SMILES for 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol is CN1CC[C@@]23N[C@@H](N[C@@H](c4ccccc4O)[C@H]2C1)c1ccccc1O3.
What is the InChIKey of 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol?
The InChIKey is QIHWHUQGGDZXRB-NMLACTOBSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-23-11-10-20-15(12-23)18(13-6-2-4-8-16(13)24)21-19(22-20)14-7-3-5-9-17(14)25-20/h2-9,15,18-19,21-22,24H,10-12H2,1H3/t15-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol?
2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol has a molecular weight of 337.42 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9R,11R,12R)-14-methyl-2-oxa-10,14,17-triazatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7-trien-11-yl]phenol is sourced from PubChem (CID 154854456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).