6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine

C28H23F6N5O2 — CID 11519825

IUPAC6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESC[C@@H]1CN(Cc2nc3nc(-c4ncccc4C(F)(F)F)ccc3c3c2Oc2cc(C(F)(F)F)ccc2N3)C[C@H](C)O1
InChIInChI=1S/C28H23F6N5O2/c1-14-11-39(12-15(2)40-14)13-21-25-23(36-19-7-5-16(27(29,30)31)10-22(19)41-25)17-6-8-20(37-26(17)38-21)24-18(28(32,33)34)4-3-9-35-24/h3-10,14-15,36H,11-13H2,1-2H3/t14-,15+
InChIKeyOFOXHONCMLJBGS-GASCZTMLSA-N
MW575.51 g/mol
LogP7.19
Rot. Bonds3

About 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine

6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (PubChem CID 11519825) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
PubChem CID11519825
Molecular FormulaC28H23F6N5O2
Molecular Weight575.51 g/mol
Exact Mass575.18
IUPAC Name6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESC[C@@H]1CN(Cc2nc3nc(-c4ncccc4C(F)(F)F)ccc3c3c2Oc2cc(C(F)(F)F)ccc2N3)C[C@H](C)O1
InChIInChI=1S/C28H23F6N5O2/c1-14-11-39(12-15(2)40-14)13-21-25-23(36-19-7-5-16(27(29,30)31)10-22(19)41-25)17-6-8-20(37-26(17)38-21)24-18(28(32,33)34)4-3-9-35-24/h3-10,14-15,36H,11-13H2,1-2H3/t14-,15+
InChIKeyOFOXHONCMLJBGS-GASCZTMLSA-N
XLogP7.19
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The IUPAC name of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (CID 11519825) is 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is C[C@@H]1CN(Cc2nc3nc(-c4ncccc4C(F)(F)F)ccc3c3c2Oc2cc(C(F)(F)F)ccc2N3)C[C@H](C)O1.
What is the InChIKey of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The InChIKey is OFOXHONCMLJBGS-GASCZTMLSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c1-14-11-39(12-15(2)40-14)13-21-25-23(36-19-7-5-16(27(29,30)31)10-22(19)41-25)17-6-8-20(37-26(17)38-21)24-18(28(32,33)34)4-3-9-35-24/h3-10,14-15,36H,11-13H2,1-2H3/t14-,15+.
What are the key properties of 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine has a molecular weight of 575.51 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-9-(trifluoromethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 11519825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).