[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 123457524

IUPAC[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)N1C2COCC1c1nnc(-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
InChIKeyYAKPALCTCBQGFA-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.23
Rot. Bonds2

About [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

[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 123457524) has the molecular formula C20H14F5N5O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is [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[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 CID123457524
Molecular FormulaC20H14F5N5O2
Molecular Weight451.36 g/mol
Exact Mass451.11
IUPAC Name[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)N1C2COCC1c1nnc(-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
InChIKeyYAKPALCTCBQGFA-UHFFFAOYSA-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 [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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Related Compounds

[(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
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123543562
[(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-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 162567790
(3-fluoro-2-methyl-4-pyridinyl)-[(1S,8R)-5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442701
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
CID 87056724
[2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123384148
(2-fluoro-3-methylphenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442656
(2-fluoro-3-methylphenyl)-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442659
[2-chloro-3-(trifluoromethyl)phenyl]-[5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123572748
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413588
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90415422
(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123294746

Frequently Asked Questions

What is the IUPAC name of [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 [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 123457524) is [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 [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 [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)N1C2COCC1c1nnc(-c3ccc(F)cc3)n1C2.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 123457524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).