(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine

C23H24F2N6O — CID 122683814

IUPAC(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine
SMILESCC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3ncn[nH]3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H24F2N6O/c1-22(2)14-6-7-23(22,18-11-31(8-9-32-18)21-26-12-27-30-21)20-13(14)10-17(28-29-20)19-15(24)4-3-5-16(19)25/h3-5,10,12,14,18H,6-9,11H2,1-2H3,(H,26,27,30)/t14-,18-,23-/m0/s1
InChIKeyUUGRGUATOYRBGI-IGMHASDESA-N
MW438.48 g/mol
LogP3.60
Rot. Bonds3

About (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine

(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine (PubChem CID 122683814) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine.

Molecular Properties

Compound Name(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine
PubChem CID122683814
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine
SMILESCC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3ncn[nH]3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H24F2N6O/c1-22(2)14-6-7-23(22,18-11-31(8-9-32-18)21-26-12-27-30-21)20-13(14)10-17(28-29-20)19-15(24)4-3-5-16(19)25/h3-5,10,12,14,18H,6-9,11H2,1-2H3,(H,26,27,30)/t14-,18-,23-/m0/s1
InChIKeyUUGRGUATOYRBGI-IGMHASDESA-N
XLogP3.60
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine with MolForge

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Related Compounds

[2-[(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholin-4-yl]-1,3-oxazol-4-yl]methanol
CID 134273969
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392
1-[(2S)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholin-4-yl]-2,3-dihydroxypropan-1-one
CID 134262386
6-[(2S)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carbonyl]-4H-pyridin-3-one
CID 160589948
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-piperidin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273911
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 155049264
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273979
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
CID 134262423
(2S)-2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methylpiperazine-1-carboxamide
CID 134273990
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-2-one
CID 155049290
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
CID 134262412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine?
The IUPAC name of (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine (CID 122683814) is (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine.
What is the SMILES notation for (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine?
The canonical SMILES for (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine is CC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3ncn[nH]3)CCO1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine?
The InChIKey is UUGRGUATOYRBGI-IGMHASDESA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-22(2)14-6-7-23(22,18-11-31(8-9-32-18)21-26-12-27-30-21)20-13(14)10-17(28-29-20)19-15(24)4-3-5-16(19)25/h3-5,10,12,14,18H,6-9,11H2,1-2H3,(H,26,27,30)/t14-,18-,23-/m0/s1.
What are the key properties of (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine?
(2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine has a molecular weight of 438.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-(1H-1,2,4-triazol-5-yl)morpholine is sourced from PubChem (CID 122683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).