[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C33H32ClF6N7O7 — CID 86636363

IUPAC[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1oncc1C(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN7O3.2C2HF3O2/c1-18-24(16-33-40-18)28(38)37-9-6-19(7-10-37)8-11-39-26-5-4-22-13-21(26)3-2-20-12-23(15-31-14-20)35-29-32-17-25(30)27(34-22)36-29;2*3-2(4,5)1(6)7/h4-5,12-17,19H,2-3,6-11H2,1H3,(H2,32,34,35,36);2*(H,6,7)
InChIKeyIQDWVUFOUKJQMR-UHFFFAOYSA-N
MW788.10 g/mol
LogP7.00
Rot. Bonds5

About [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636363) has the molecular formula C33H32ClF6N7O7 and a molecular weight of 788.10 g/mol. Its IUPAC name is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636363
Molecular FormulaC33H32ClF6N7O7
Molecular Weight788.10 g/mol
Exact Mass787.20
IUPAC Name[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1oncc1C(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN7O3.2C2HF3O2/c1-18-24(16-33-40-18)28(38)37-9-6-19(7-10-37)8-11-39-26-5-4-22-13-21(26)3-2-20-12-23(15-31-14-20)35-29-32-17-25(30)27(34-22)36-29;2*3-2(4,5)1(6)7/h4-5,12-17,19H,2-3,6-11H2,1H3,(H2,32,34,35,36);2*(H,6,7)
InChIKeyIQDWVUFOUKJQMR-UHFFFAOYSA-N
XLogP7.00
TPSA192.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.10
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 86636363) is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1oncc1C(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IQDWVUFOUKJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3.2C2HF3O2/c1-18-24(16-33-40-18)28(38)37-9-6-19(7-10-37)8-11-39-26-5-4-22-13-21(26)3-2-20-12-23(15-31-14-20)35-29-32-17-25(30)27(34-22)36-29;2*3-2(4,5)1(6)7/h4-5,12-17,19H,2-3,6-11H2,1H3,(H2,32,34,35,36);2*(H,6,7).
What are the key properties of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 788.10 g/mol, XLogP of 7.00, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).