N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H30ClF6N7O5 — CID 159210650

IUPACN-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCc1ccoc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H30ClN7O3.C4F6O2/c1-18-8-11-41-27(18)29(40)38-9-6-19(7-10-38)13-26(39)36-25-5-4-22-14-21(25)3-2-20-12-23(16-32-15-20)35-30-33-17-24(31)28(34-22)37-30;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);
InChIKeyKQLJXLGCMDCNOT-UHFFFAOYSA-N
MW766.10 g/mol
LogP7.14
Rot. Bonds5

About N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159210650) has the molecular formula C34H30ClF6N7O5 and a molecular weight of 766.10 g/mol. Its IUPAC name is N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159210650
Molecular FormulaC34H30ClF6N7O5
Molecular Weight766.10 g/mol
Exact Mass765.19
IUPAC NameN-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCc1ccoc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H30ClN7O3.C4F6O2/c1-18-8-11-41-27(18)29(40)38-9-6-19(7-10-38)13-26(39)36-25-5-4-22-14-21(25)3-2-20-12-23(16-32-15-20)35-30-33-17-24(31)28(34-22)37-30;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);
InChIKeyKQLJXLGCMDCNOT-UHFFFAOYSA-N
XLogP7.14
TPSA159.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.10
LogP ≤ 57.14
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 N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159210650) is N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Cc1ccoc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KQLJXLGCMDCNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3.C4F6O2/c1-18-8-11-41-27(18)29(40)38-9-6-19(7-10-38)13-26(39)36-25-5-4-22-14-21(25)3-2-20-12-23(16-32-15-20)35-30-33-17-24(31)28(34-22)37-30;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);.
What are the key properties of N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 766.10 g/mol, XLogP of 7.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)-2-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159210650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).