10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C27H23NO2 — CID 20810846

IUPAC10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc2ccnc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C27H23NO2/c1-16-15-18(27(2,3)4)10-12-21(16)30-22-11-9-17-13-14-28-25-19-7-5-6-8-20(19)26(29)24(22)23(17)25/h5-15H,1-4H3
InChIKeyDHTIUHDZPYWVGQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.84
Rot. Bonds2

About 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 20810846) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID20810846
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCc1cc(C(C)(C)C)ccc1Oc1ccc2ccnc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C27H23NO2/c1-16-15-18(27(2,3)4)10-12-21(16)30-22-11-9-17-13-14-28-25-19-7-5-6-8-20(19)26(29)24(22)23(17)25/h5-15H,1-4H3
InChIKeyDHTIUHDZPYWVGQ-UHFFFAOYSA-N
XLogP6.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 20810846) is 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is Cc1cc(C(C)(C)C)ccc1Oc1ccc2ccnc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is DHTIUHDZPYWVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-16-15-18(27(2,3)4)10-12-21(16)30-22-11-9-17-13-14-28-25-19-7-5-6-8-20(19)26(29)24(22)23(17)25/h5-15H,1-4H3.
What are the key properties of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 393.49 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 20810846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).