4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C22H30N2O2 — CID 51050649

IUPAC4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CC(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34
InChIInChI=1S/C22H30N2O2/c25-21-13-18(26-15-16-6-2-1-3-7-16)12-20-19-9-5-11-23-10-4-8-17(22(19)23)14-24(20)21/h1-3,6-7,17-20,22H,4-5,8-15H2
InChIKeyNIZDXKKKAUREEY-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.07
Rot. Bonds3

About 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 51050649) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID51050649
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CC(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34
InChIInChI=1S/C22H30N2O2/c25-21-13-18(26-15-16-6-2-1-3-7-16)12-20-19-9-5-11-23-10-4-8-17(22(19)23)14-24(20)21/h1-3,6-7,17-20,22H,4-5,8-15H2
InChIKeyNIZDXKKKAUREEY-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 51050649) is 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1CC(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34.
What is the InChIKey of 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is NIZDXKKKAUREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c25-21-13-18(26-15-16-6-2-1-3-7-16)12-20-19-9-5-11-23-10-4-8-17(22(19)23)14-24(20)21/h1-3,6-7,17-20,22H,4-5,8-15H2.
What are the key properties of 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 354.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 51050649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).