1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid

C31H30ClF3N8O5 — CID 69015814

IUPAC1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCC(NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29ClN8O3.C2HF3O2/c1-17-23(15-32-41-17)27(39)38-11-9-20(10-12-38)35-29(40)36-25-8-7-22-14-19(25)6-5-18-3-2-4-21(13-18)34-28-31-16-24(30)26(33-22)37-28;3-2(4,5)1(6)7/h2-4,7-8,13-16,20H,5-6,9-12H2,1H3,(H2,35,36,40)(H2,31,33,34,37);(H,6,7)
InChIKeyWDPLBUWFSRYEMK-UHFFFAOYSA-N
MW687.08 g/mol
LogP6.07
Rot. Bonds3

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 69015814) has the molecular formula C31H30ClF3N8O5 and a molecular weight of 687.08 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID69015814
Molecular FormulaC31H30ClF3N8O5
Molecular Weight687.08 g/mol
Exact Mass686.20
IUPAC Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCC(NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29ClN8O3.C2HF3O2/c1-17-23(15-32-41-17)27(39)38-11-9-20(10-12-38)35-29(40)36-25-8-7-22-14-19(25)6-5-18-3-2-4-21(13-18)34-28-31-16-24(30)26(33-22)37-28;3-2(4,5)1(6)7/h2-4,7-8,13-16,20H,5-6,9-12H2,1H3,(H2,35,36,40)(H2,31,33,34,37);(H,6,7)
InChIKeyWDPLBUWFSRYEMK-UHFFFAOYSA-N
XLogP6.07
TPSA174.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.08
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid (CID 69015814) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid is Cc1oncc1C(=O)N1CCC(NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is WDPLBUWFSRYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3.C2HF3O2/c1-17-23(15-32-41-17)27(39)38-11-9-20(10-12-38)35-29(40)36-25-8-7-22-14-19(25)6-5-18-3-2-4-21(13-18)34-28-31-16-24(30)26(33-22)37-28;3-2(4,5)1(6)7/h2-4,7-8,13-16,20H,5-6,9-12H2,1H3,(H2,35,36,40)(H2,31,33,34,37);(H,6,7).
What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 687.08 g/mol, XLogP of 6.07, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69015814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).