(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene

C24H24N2O2 — CID 44512222

IUPAC(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
SMILESCC(C)(C)c1ccc(OC[C@@H]2Cn3c(nc4cc5ccccc5cc43)O2)cc1
InChIInChI=1S/C24H24N2O2/c1-24(2,3)18-8-10-19(11-9-18)27-15-20-14-26-22-13-17-7-5-4-6-16(17)12-21(22)25-23(26)28-20/h4-13,20H,14-15H2,1-3H3/t20-/m0/s1
InChIKeyAJWLHLXPYXWMCM-FQEVSTJZSA-N
MW372.47 g/mol
LogP5.33
Rot. Bonds3

About (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene

(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene (PubChem CID 44512222) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene.

Molecular Properties

Compound Name(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
PubChem CID44512222
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
SMILESCC(C)(C)c1ccc(OC[C@@H]2Cn3c(nc4cc5ccccc5cc43)O2)cc1
InChIInChI=1S/C24H24N2O2/c1-24(2,3)18-8-10-19(11-9-18)27-15-20-14-26-22-13-17-7-5-4-6-16(17)12-21(22)25-23(26)28-20/h4-13,20H,14-15H2,1-3H3/t20-/m0/s1
InChIKeyAJWLHLXPYXWMCM-FQEVSTJZSA-N
XLogP5.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene with MolForge

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Related Compounds

(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
CID 44512401
2-[(4-tert-butylphenoxy)methyl]-5-methyl-2,3-dihydroimidazo[2,1-b][1,3]oxazole-6-carboxamide
CID 138108847
2-[(4-tert-butylphenoxy)methyl]-6-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060970
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51030224
(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine
CID 70254284
(2S)-2-[(4-tert-butylphenoxy)methyl]-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
CID 141219157
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
2-(2,2,3,3,3-pentafluoropropoxymethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
CID 58360210
(5S)-5-[(4-tert-butylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67060987
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073305
2-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25071739

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene?
The IUPAC name of (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene (CID 44512222) is (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene.
What is the SMILES notation for (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene?
The canonical SMILES for (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene is CC(C)(C)c1ccc(OC[C@@H]2Cn3c(nc4cc5ccccc5cc43)O2)cc1.
What is the InChIKey of (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene?
The InChIKey is AJWLHLXPYXWMCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-24(2,3)18-8-10-19(11-9-18)27-15-20-14-26-22-13-17-7-5-4-6-16(17)12-21(22)25-23(26)28-20/h4-13,20H,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene?
(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene has a molecular weight of 372.47 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene is sourced from PubChem (CID 44512222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).