(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine

C19H22F2N4O — CID 118614049

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nc4n(c3C2)CCC4)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O/c20-11-3-4-14(21)13(6-11)19-15(22)7-12(10-26-19)24-8-16-17(9-24)25-5-1-2-18(25)23-16/h3-4,6,12,15,19H,1-2,5,7-10,22H2/t12-,15+,19-/m1/s1
InChIKeyVHFJDJODZRVOOZ-XFHNUULXSA-N
MW360.41 g/mol
LogP2.28
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine (PubChem CID 118614049) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
PubChem CID118614049
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nc4n(c3C2)CCC4)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O/c20-11-3-4-14(21)13(6-11)19-15(22)7-12(10-26-19)24-8-16-17(9-24)25-5-1-2-18(25)23-16/h3-4,6,12,15,19H,1-2,5,7-10,22H2/t12-,15+,19-/m1/s1
InChIKeyVHFJDJODZRVOOZ-XFHNUULXSA-N
XLogP2.28
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-amine
CID 118613952
2-[5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-3-yl]ethanol
CID 144979248
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614037
5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidoyl fluoride
CID 144979540
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,3-oxazol-2-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614327
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614003
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118614221
(2R,3S,5R)-5-[3-(difluoromethyl)-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 118614025
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(6,7-dihydro-5H-1,2,4-triazepin-3-yl)-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614380
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine (CID 118614049) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3nc4n(c3C2)CCC4)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine?
The InChIKey is VHFJDJODZRVOOZ-XFHNUULXSA-N. The full InChI is InChI=1S/C19H22F2N4O/c20-11-3-4-14(21)13(6-11)19-15(22)7-12(10-26-19)24-8-16-17(9-24)25-5-1-2-18(25)23-16/h3-4,6,12,15,19H,1-2,5,7-10,22H2/t12-,15+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine has a molecular weight of 360.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine is sourced from PubChem (CID 118614049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).