(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C22H23F3N2O3 — CID 75410372

IUPAC(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCC(C)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2
InChIInChI=1S/C22H23F3N2O3/c1-14(2)26-13-17-11-19(26)21(28)27(18-5-3-4-6-20(18)29-17)12-15-7-9-16(10-8-15)30-22(23,24)25/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyPSYXNYQAUFWBSI-HKUYNNGSSA-N
MW420.43 g/mol
LogP4.36
Rot. Bonds4

About (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410372) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410372
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCC(C)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2
InChIInChI=1S/C22H23F3N2O3/c1-14(2)26-13-17-11-19(26)21(28)27(18-5-3-4-6-20(18)29-17)12-15-7-9-16(10-8-15)30-22(23,24)25/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyPSYXNYQAUFWBSI-HKUYNNGSSA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410372) is (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is CC(C)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2.
What is the InChIKey of (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is PSYXNYQAUFWBSI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-14(2)26-13-17-11-19(26)21(28)27(18-5-3-4-6-20(18)29-17)12-15-7-9-16(10-8-15)30-22(23,24)25/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 420.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).