[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone

C20H14F5N5O2 — CID 90414021

IUPAC[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cc3)n1C2
InChIInChI=1S/C20H14F5N5O2/c21-11-3-1-10(2-4-11)17-27-28-18-14-9-32-8-12(7-29(17)18)30(14)19(31)13-5-6-26-16(15(13)22)20(23,24)25/h1-6,12,14H,7-9H2/t12-,14-/m1/s1
InChIKeyYAKPALCTCBQGFA-TZMCWYRMSA-N
MW451.36 g/mol
LogP3.23
Rot. Bonds2

About [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone

[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 90414021) has the molecular formula C20H14F5N5O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID90414021
Molecular FormulaC20H14F5N5O2
Molecular Weight451.36 g/mol
Exact Mass451.11
IUPAC Name[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cc3)n1C2
InChIInChI=1S/C20H14F5N5O2/c21-11-3-1-10(2-4-11)17-27-28-18-14-9-32-8-12(7-29(17)18)30(14)19(31)13-5-6-26-16(15(13)22)20(23,24)25/h1-6,12,14H,7-9H2/t12-,14-/m1/s1
InChIKeyYAKPALCTCBQGFA-TZMCWYRMSA-N
XLogP3.23
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone (CID 90414021) is [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone is O=C(c1ccnc(C(F)(F)F)c1F)N1[C@H]2COC[C@@H]1c1nnc(-c3ccc(F)cc3)n1C2.
What is the InChIKey of [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is YAKPALCTCBQGFA-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H14F5N5O2/c21-11-3-1-10(2-4-11)17-27-28-18-14-9-32-8-12(7-29(17)18)30(14)19(31)13-5-6-26-16(15(13)22)20(23,24)25/h1-6,12,14H,7-9H2/t12-,14-/m1/s1.
What are the key properties of [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?
[(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 451.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(4-fluorophenyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 90414021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).