(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene

C22H17NO — CID 139037249

IUPAC(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene
SMILESCc1ccc(C2=N[C@H]3c4ccccc4O[C@@H]2c2ccccc23)cc1
InChIInChI=1S/C22H17NO/c1-14-10-12-15(13-11-14)20-22-17-7-3-2-6-16(17)21(23-20)18-8-4-5-9-19(18)24-22/h2-13,21-22H,1H3/t21-,22-/m1/s1
InChIKeyDENMRMJKTRFUQJ-FGZHOGPDSA-N
MW311.38 g/mol
LogP5.02
Rot. Bonds1

About (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene

(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene (PubChem CID 139037249) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene.

Molecular Properties

Compound Name(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene
PubChem CID139037249
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene
SMILESCc1ccc(C2=N[C@H]3c4ccccc4O[C@@H]2c2ccccc23)cc1
InChIInChI=1S/C22H17NO/c1-14-10-12-15(13-11-14)20-22-17-7-3-2-6-16(17)21(23-20)18-8-4-5-9-19(18)24-22/h2-13,21-22H,1H3/t21-,22-/m1/s1
InChIKeyDENMRMJKTRFUQJ-FGZHOGPDSA-N
XLogP5.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene?
The IUPAC name of (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene (CID 139037249) is (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene.
What is the SMILES notation for (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene?
The canonical SMILES for (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene is Cc1ccc(C2=N[C@H]3c4ccccc4O[C@@H]2c2ccccc23)cc1.
What is the InChIKey of (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene?
The InChIKey is DENMRMJKTRFUQJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H17NO/c1-14-10-12-15(13-11-14)20-22-17-7-3-2-6-16(17)21(23-20)18-8-4-5-9-19(18)24-22/h2-13,21-22H,1H3/t21-,22-/m1/s1.
What are the key properties of (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene?
(1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene has a molecular weight of 311.38 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-17-(4-methylphenyl)-8-oxa-16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14,16-heptaene is sourced from PubChem (CID 139037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).