(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

C22H21N3O — CID 165169333

IUPAC(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILES[2H]C([2H])([2H])N1c2c(ccc3oc4c(C)nccc4c23)N(c2ccccc2C)[C@H]1C
InChIInChI=1S/C22H21N3O/c1-13-7-5-6-8-17(13)25-15(3)24(4)21-18(25)9-10-19-20(21)16-11-12-23-14(2)22(16)26-19/h5-12,15H,1-4H3/t15-/m0/s1/i4D3
InChIKeyNUBINUIWADAUOY-KYQGHSRQSA-N
MW346.45 g/mol
LogP5.53
Rot. Bonds2

About (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (PubChem CID 165169333) has the molecular formula C22H21N3O and a molecular weight of 346.45 g/mol. Its IUPAC name is (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.

Molecular Properties

Compound Name(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
PubChem CID165169333
Molecular FormulaC22H21N3O
Molecular Weight346.45 g/mol
Exact Mass346.19
IUPAC Name(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILES[2H]C([2H])([2H])N1c2c(ccc3oc4c(C)nccc4c23)N(c2ccccc2C)[C@H]1C
InChIInChI=1S/C22H21N3O/c1-13-7-5-6-8-17(13)25-15(3)24(4)21-18(25)9-10-19-20(21)16-11-12-23-14(2)22(16)26-19/h5-12,15H,1-4H3/t15-/m0/s1/i4D3
InChIKeyNUBINUIWADAUOY-KYQGHSRQSA-N
XLogP5.53
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The IUPAC name of (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (CID 165169333) is (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.
What is the SMILES notation for (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The canonical SMILES for (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is [2H]C([2H])([2H])N1c2c(ccc3oc4c(C)nccc4c23)N(c2ccccc2C)[C@H]1C.
What is the InChIKey of (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The InChIKey is NUBINUIWADAUOY-KYQGHSRQSA-N. The full InChI is InChI=1S/C22H21N3O/c1-13-7-5-6-8-17(13)25-15(3)24(4)21-18(25)9-10-19-20(21)16-11-12-23-14(2)22(16)26-19/h5-12,15H,1-4H3/t15-/m0/s1/i4D3.
What are the key properties of (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
(4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene has a molecular weight of 346.45 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,12-dimethyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-10-oxa-3,5,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is sourced from PubChem (CID 165169333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).