4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one

C23H28F3N3O2 — CID 10274635

IUPAC4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIInChI=1S/C23H28F3N3O2/c1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20/h2-3,11,14-15,18,27H,4-10,12-13H2,1H3/t14-,15-,18-/m1/s1
InChIKeyYFWHVNXTRQFUSK-IIDMSEBBSA-N
MW435.49 g/mol
LogP3.64
Rot. Bonds3

About 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one

4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one (PubChem CID 10274635) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one.

Molecular Properties

Compound Name4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one
PubChem CID10274635
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIInChI=1S/C23H28F3N3O2/c1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20/h2-3,11,14-15,18,27H,4-10,12-13H2,1H3/t14-,15-,18-/m1/s1
InChIKeyYFWHVNXTRQFUSK-IIDMSEBBSA-N
XLogP3.64
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one?
The IUPAC name of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one (CID 10274635) is 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one.
What is the SMILES notation for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one?
The canonical SMILES for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21.
What is the InChIKey of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one?
The InChIKey is YFWHVNXTRQFUSK-IIDMSEBBSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20/h2-3,11,14-15,18,27H,4-10,12-13H2,1H3/t14-,15-,18-/m1/s1.
What are the key properties of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one?
4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one has a molecular weight of 435.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one is sourced from PubChem (CID 10274635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).