5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene

C23H23NO — CID 135060858

IUPAC5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene
SMILESCc1oc(-c2ccccc2)c2c1Cc1ccccc1N1CCCCC21
InChIInChI=1S/C23H23NO/c1-16-19-15-18-11-5-6-12-20(18)24-14-8-7-13-21(24)22(19)23(25-16)17-9-3-2-4-10-17/h2-6,9-12,21H,7-8,13-15H2,1H3
InChIKeyUGTZTZYRSZGRAU-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.89
Rot. Bonds1

About 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene

5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene (PubChem CID 135060858) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene.

Molecular Properties

Compound Name5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene
PubChem CID135060858
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene
SMILESCc1oc(-c2ccccc2)c2c1Cc1ccccc1N1CCCCC21
InChIInChI=1S/C23H23NO/c1-16-19-15-18-11-5-6-12-20(18)24-14-8-7-13-21(24)22(19)23(25-16)17-9-3-2-4-10-17/h2-6,9-12,21H,7-8,13-15H2,1H3
InChIKeyUGTZTZYRSZGRAU-UHFFFAOYSA-N
XLogP5.89
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene?
The IUPAC name of 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene (CID 135060858) is 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene.
What is the SMILES notation for 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene?
The canonical SMILES for 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene is Cc1oc(-c2ccccc2)c2c1Cc1ccccc1N1CCCCC21.
What is the InChIKey of 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene?
The InChIKey is UGTZTZYRSZGRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-16-19-15-18-11-5-6-12-20(18)24-14-8-7-13-21(24)22(19)23(25-16)17-9-3-2-4-10-17/h2-6,9-12,21H,7-8,13-15H2,1H3.
What are the key properties of 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene?
5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene has a molecular weight of 329.44 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene is sourced from PubChem (CID 135060858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).