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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H29ClF6N8O5 — CID 159216532

IUPAC4-[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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C30H29ClN8O3.C4F6O2/c31-25-18-33-29-35-24-14-20(16-32-17-24)6-7-21-15-23(34-28(25)37-29)8-9-26(21)42-19-27(40)38-10-12-39(13-11-38)30(41)36-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14-18H,6-7,10-13,19H2,(H,36,41)(H2,33,34,35,37);
InChIKeyKRDISSQGKNDYEL-UHFFFAOYSA-N
MW779.10 g/mol
LogP6.12
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159216532) has the molecular formula C34H29ClF6N8O5 and a molecular weight of 779.10 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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name4-[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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159216532
Molecular FormulaC34H29ClF6N8O5
Molecular Weight779.10 g/mol
Exact Mass778.19
IUPAC Name4-[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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C30H29ClN8O3.C4F6O2/c31-25-18-33-29-35-24-14-20(16-32-17-24)6-7-21-15-23(34-28(25)37-29)8-9-26(21)42-19-27(40)38-10-12-39(13-11-38)30(41)36-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14-18H,6-7,10-13,19H2,(H,36,41)(H2,33,34,35,37);
InChIKeyKRDISSQGKNDYEL-UHFFFAOYSA-N
XLogP6.12
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.10
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione 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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159216532) 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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1.
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KRDISSQGKNDYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O3.C4F6O2/c31-25-18-33-29-35-24-14-20(16-32-17-24)6-7-21-15-23(34-28(25)37-29)8-9-26(21)42-19-27(40)38-10-12-39(13-11-38)30(41)36-22-4-2-1-3-5-22;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,8-9,14-18H,6-7,10-13,19H2,(H,36,41)(H2,33,34,35,37);.
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 779.10 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159216532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).