(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane

C22H32N2O — CID 102272059

IUPAC(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CCN3c3ccccc3)CN1C2(C)C
InChIInChI=1S/C22H32N2O/c1-15-9-10-18-19(13-15)25-21-20-16(14-24(21)22(18,2)3)11-12-23(20)17-7-5-4-6-8-17/h4-8,15-16,18-21H,9-14H2,1-3H3/t15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyYLNBGEAIYKUVML-VJQWSGFBSA-N
MW340.51 g/mol
LogP4.14
Rot. Bonds1

About (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane

(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane (PubChem CID 102272059) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
PubChem CID102272059
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CCN3c3ccccc3)CN1C2(C)C
InChIInChI=1S/C22H32N2O/c1-15-9-10-18-19(13-15)25-21-20-16(14-24(21)22(18,2)3)11-12-23(20)17-7-5-4-6-8-17/h4-8,15-16,18-21H,9-14H2,1-3H3/t15-,16-,18-,19-,20-,21+/m1/s1
InChIKeyYLNBGEAIYKUVML-VJQWSGFBSA-N
XLogP4.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane?
The IUPAC name of (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane (CID 102272059) is (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane.
What is the SMILES notation for (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane?
The canonical SMILES for (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CCN3c3ccccc3)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane?
The InChIKey is YLNBGEAIYKUVML-VJQWSGFBSA-N. The full InChI is InChI=1S/C22H32N2O/c1-15-9-10-18-19(13-15)25-21-20-16(14-24(21)22(18,2)3)11-12-23(20)17-7-5-4-6-8-17/h4-8,15-16,18-21H,9-14H2,1-3H3/t15-,16-,18-,19-,20-,21+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane?
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane has a molecular weight of 340.51 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane is sourced from PubChem (CID 102272059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).