2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene

C28H21NO — CID 56651516

IUPAC2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
SMILESCC1c2cc(-c3ccccc3)oc2C=C(c2ccccc2)c2[nH]c3ccccc3c21
InChIInChI=1S/C28H21NO/c1-18-22-16-25(20-12-6-3-7-13-20)30-26(22)17-23(19-10-4-2-5-11-19)28-27(18)21-14-8-9-15-24(21)29-28/h2-18,29H,1H3
InChIKeyNBCFLYLAIJWUOI-UHFFFAOYSA-N
MW387.48 g/mol
LogP7.48
Rot. Bonds2

About 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene

2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene (PubChem CID 56651516) has the molecular formula C28H21NO and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene.

Molecular Properties

Compound Name2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
PubChem CID56651516
Molecular FormulaC28H21NO
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
SMILESCC1c2cc(-c3ccccc3)oc2C=C(c2ccccc2)c2[nH]c3ccccc3c21
InChIInChI=1S/C28H21NO/c1-18-22-16-25(20-12-6-3-7-13-20)30-26(22)17-23(19-10-4-2-5-11-19)28-27(18)21-14-8-9-15-24(21)29-28/h2-18,29H,1H3
InChIKeyNBCFLYLAIJWUOI-UHFFFAOYSA-N
XLogP7.48
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The IUPAC name of 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene (CID 56651516) is 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene.
What is the SMILES notation for 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The canonical SMILES for 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene is CC1c2cc(-c3ccccc3)oc2C=C(c2ccccc2)c2[nH]c3ccccc3c21.
What is the InChIKey of 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The InChIKey is NBCFLYLAIJWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO/c1-18-22-16-25(20-12-6-3-7-13-20)30-26(22)17-23(19-10-4-2-5-11-19)28-27(18)21-14-8-9-15-24(21)29-28/h2-18,29H,1H3.
What are the key properties of 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene has a molecular weight of 387.48 g/mol, XLogP of 7.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene is sourced from PubChem (CID 56651516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).