[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

C25H26F2N4O3 — CID 134273969

IUPAC[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
SMILESCC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3nc(CO)co3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H26F2N4O3/c1-24(2)16-6-7-25(24,20-11-31(8-9-33-20)23-28-14(12-32)13-34-23)22-15(16)10-19(29-30-22)21-17(26)4-3-5-18(21)27/h3-5,10,13,16,20,32H,6-9,11-12H2,1-2H3/t16-,20-,25-/m0/s1
InChIKeyCTDZXCIKGUIMNE-BLRRAGTOSA-N
MW468.50 g/mol
LogP3.96
Rot. Bonds4

About [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

[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 (PubChem CID 134273969) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134273969
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name[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
SMILESCC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3nc(CO)co3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H26F2N4O3/c1-24(2)16-6-7-25(24,20-11-31(8-9-33-20)23-28-14(12-32)13-34-23)22-15(16)10-19(29-30-22)21-17(26)4-3-5-18(21)27/h3-5,10,13,16,20,32H,6-9,11-12H2,1-2H3/t16-,20-,25-/m0/s1
InChIKeyCTDZXCIKGUIMNE-BLRRAGTOSA-N
XLogP3.96
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

(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
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
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
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
(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-(2-hydroxyethyl)piperidine-1-carboxamide
CID 122683778
(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
(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
(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-(oxetan-3-yl)piperidine-1-carboxamide
CID 122683812
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
(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
[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
CID 135287320
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)[C@H]2CC[C@]1([C@@H]1CN(c3nc(CO)co3)CCO1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of [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?
The InChIKey is CTDZXCIKGUIMNE-BLRRAGTOSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-24(2)16-6-7-25(24,20-11-31(8-9-33-20)23-28-14(12-32)13-34-23)22-15(16)10-19(29-30-22)21-17(26)4-3-5-18(21)27/h3-5,10,13,16,20,32H,6-9,11-12H2,1-2H3/t16-,20-,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134273969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).