(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C22H30N2O2 — CID 53325433

IUPAC(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CC(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
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/t17-,18?,19+,20+,22-/m0/s1
InChIKeyNIZDXKKKAUREEY-RKYXSEDCSA-N
MW354.49 g/mol
LogP3.07
Rot. Bonds3

About (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 53325433) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID53325433
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CC(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
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/t17-,18?,19+,20+,22-/m0/s1
InChIKeyNIZDXKKKAUREEY-RKYXSEDCSA-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 (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 53325433) is (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1CC(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is NIZDXKKKAUREEY-RKYXSEDCSA-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/t17-,18?,19+,20+,22-/m0/s1.
What are the key properties of (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,9S,17S)-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 (1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 53325433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).