(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C25H20F4N6O2 — CID 142412068

IUPAC(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C25H20F4N6O2/c1-14-4-3-7-37-21-10-19(26)17(15-8-16(12-30-11-15)25(27,28)29)9-18(21)24(36)33-22-6-2-5-20(32-22)23-34-31-13-35(14)23/h2,5-6,8-14H,3-4,7H2,1H3,(H,32,33,36)/t14-/m0/s1
InChIKeyOBIYAZKPQFYNLP-AWEZNQCLSA-N
MW512.47 g/mol
LogP5.55
Rot. Bonds1

About (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142412068) has the molecular formula C25H20F4N6O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID142412068
Molecular FormulaC25H20F4N6O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Name(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C25H20F4N6O2/c1-14-4-3-7-37-21-10-19(26)17(15-8-16(12-30-11-15)25(27,28)29)9-18(21)24(36)33-22-6-2-5-20(32-22)23-34-31-13-35(14)23/h2,5-6,8-14H,3-4,7H2,1H3,(H,32,33,36)/t14-/m0/s1
InChIKeyOBIYAZKPQFYNLP-AWEZNQCLSA-N
XLogP5.55
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142412068) is (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@H]1CCCOc2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is OBIYAZKPQFYNLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F4N6O2/c1-14-4-3-7-37-21-10-19(26)17(15-8-16(12-30-11-15)25(27,28)29)9-18(21)24(36)33-22-6-2-5-20(32-22)23-34-31-13-35(14)23/h2,5-6,8-14H,3-4,7H2,1H3,(H,32,33,36)/t14-/m0/s1.
What are the key properties of (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 512.47 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-fluoro-7-methyl-15-[5-(trifluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142412068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).