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

C20H21F2N5O — CID 127049204

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESCc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H21F2N5O/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22/h2-6,13,17,19H,7-10,23H2,1H3/t13-,17+,19-/m1/s1
InChIKeyPWUZFAOLNAPJQJ-XVGQJIODSA-N
MW385.42 g/mol
LogP2.49
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-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-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (PubChem CID 127049204) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-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-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
PubChem CID127049204
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESCc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C20H21F2N5O/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22/h2-6,13,17,19H,7-10,23H2,1H3/t13-,17+,19-/m1/s1
InChIKeyPWUZFAOLNAPJQJ-XVGQJIODSA-N
XLogP2.49
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.49
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-(11-methyl-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-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (CID 127049204) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-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-(11-methyl-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-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine is Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The InChIKey is PWUZFAOLNAPJQJ-XVGQJIODSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-11-4-5-27-20(24-11)15-8-26(9-18(15)25-27)13-7-17(23)19(28-10-13)14-6-12(21)2-3-16(14)22/h2-6,13,17,19H,7-10,23H2,1H3/t13-,17+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-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-(11-methyl-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 385.42 g/mol, XLogP of 2.49, 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-(11-methyl-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 127049204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).