(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine

C19H19F2N5O — CID 24951732

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
InChIKeyCEOQJSZJQDMDFU-PZPSRYQVSA-N
MW371.39 g/mol
LogP2.18
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (PubChem CID 24951732) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
PubChem CID24951732
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
InChIKeyCEOQJSZJQDMDFU-PZPSRYQVSA-N
XLogP2.18
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (CID 24951732) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The InChIKey is CEOQJSZJQDMDFU-PZPSRYQVSA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine has a molecular weight of 371.39 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine is sourced from PubChem (CID 24951732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).