15-[6-(1,1-difluoroethyl)-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

C25H22F2N6O2 — CID 138458605

IUPAC15-[6-(1,1-difluoroethyl)-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
SMILESCC(F)(F)c1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIInChI=1S/C25H22F2N6O2/c1-25(26,27)21-10-8-17(14-28-21)16-7-9-20-18(13-16)24(34)31-22-6-4-5-19(30-22)23-32-29-15-33(23)11-2-3-12-35-20/h4-10,13-15H,2-3,11-12H2,1H3,(H,30,31,34)
InChIKeyAXKMJPIPQOHOQA-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.94
Rot. Bonds2

About 15-[6-(1,1-difluoroethyl)-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

15-[6-(1,1-difluoroethyl)-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 138458605) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 15-[6-(1,1-difluoroethyl)-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 Name15-[6-(1,1-difluoroethyl)-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 CID138458605
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name15-[6-(1,1-difluoroethyl)-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
SMILESCC(F)(F)c1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIInChI=1S/C25H22F2N6O2/c1-25(26,27)21-10-8-17(14-28-21)16-7-9-20-18(13-16)24(34)31-22-6-4-5-19(30-22)23-32-29-15-33(23)11-2-3-12-35-20/h4-10,13-15H,2-3,11-12H2,1H3,(H,30,31,34)
InChIKeyAXKMJPIPQOHOQA-UHFFFAOYSA-N
XLogP4.94
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-[6-(1,1-difluoroethyl)-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 15-[6-(1,1-difluoroethyl)-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 15-[6-(1,1-difluoroethyl)-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 138458605) is 15-[6-(1,1-difluoroethyl)-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 15-[6-(1,1-difluoroethyl)-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 15-[6-(1,1-difluoroethyl)-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 CC(F)(F)c1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.
What is the InChIKey of 15-[6-(1,1-difluoroethyl)-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 AXKMJPIPQOHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-25(26,27)21-10-8-17(14-28-21)16-7-9-20-18(13-16)24(34)31-22-6-4-5-19(30-22)23-32-29-15-33(23)11-2-3-12-35-20/h4-10,13-15H,2-3,11-12H2,1H3,(H,30,31,34).
What are the key properties of 15-[6-(1,1-difluoroethyl)-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?
15-[6-(1,1-difluoroethyl)-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 476.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[6-(1,1-difluoroethyl)-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 138458605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).