(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C20H24F2N4O2 — CID 86297379

IUPAC(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(F)c1
InChIInChI=1S/C20H24F2N4O2/c21-14-1-2-15(16(22)9-14)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m1/s1
InChIKeyIXSBEWUZWQANBY-IEBWSBKVSA-N
MW390.43 g/mol
LogP2.80
Rot. Bonds4

About (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 86297379) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID86297379
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(F)c1
InChIInChI=1S/C20H24F2N4O2/c21-14-1-2-15(16(22)9-14)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m1/s1
InChIKeyIXSBEWUZWQANBY-IEBWSBKVSA-N
XLogP2.80
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

(2R,6R)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862176
(2R,6R)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862231
(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 42611023
(2S,6S)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594147
(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594288
4-Benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67404471
4-Benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 74336706
(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295352
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295561
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295769

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 86297379) is (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(F)c1.
What is the InChIKey of (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is IXSBEWUZWQANBY-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c21-14-1-2-15(16(22)9-14)20-18-12-28-19-11-25(10-17(19)26(18)24-23-20)6-3-13-4-7-27-8-5-13/h1-2,9,13,17,19H,3-8,10-12H2/t17-,19-/m1/s1.
What are the key properties of (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 390.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 86297379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).