(7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C22H19F3N8O2 — CID 146396332

IUPAC(7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(-n3ccc(C(F)(F)F)n3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C22H19F3N8O2/c1-13-4-3-9-35-21-15(10-14(11-26-21)33-8-7-17(31-33)22(23,24)25)20(34)29-18-6-2-5-16(28-18)19-30-27-12-32(13)19/h2,5-8,10-13H,3-4,9H2,1H3,(H,28,29,34)/t13-/m0/s1
InChIKeyNTMMSBAAIPLEFJ-ZDUSSCGKSA-N
MW484.44 g/mol
LogP3.93
Rot. Bonds1

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

(7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 146396332) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID146396332
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name(7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(-n3ccc(C(F)(F)F)n3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C22H19F3N8O2/c1-13-4-3-9-35-21-15(10-14(11-26-21)33-8-7-17(31-33)22(23,24)25)20(34)29-18-6-2-5-16(28-18)19-30-27-12-32(13)19/h2,5-8,10-13H,3-4,9H2,1H3,(H,28,29,34)/t13-/m0/s1
InChIKeyNTMMSBAAIPLEFJ-ZDUSSCGKSA-N
XLogP3.93
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 146396332) is (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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]1CCCOc2ncc(-n3ccc(C(F)(F)F)n3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is NTMMSBAAIPLEFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-13-4-3-9-35-21-15(10-14(11-26-21)33-8-7-17(31-33)22(23,24)25)20(34)29-18-6-2-5-16(28-18)19-30-27-12-32(13)19/h2,5-8,10-13H,3-4,9H2,1H3,(H,28,29,34)/t13-/m0/s1.
What are the key properties of (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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 484.44 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-15-[3-(trifluoromethyl)pyrazol-1-yl]-11-oxa-3,4,6,13,19,24-hexazatetracyclo[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 146396332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).