1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)

C27H22ClF6N7O6 — CID 86636253

IUPAC1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccco1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN7O2.2C2HF3O2/c24-19-13-26-22-29-17-8-14(10-25-11-17)3-4-15-9-16(28-21(19)31-22)5-6-20(15)30-23(32)27-12-18-2-1-7-33-18;2*3-2(4,5)1(6)7/h1-2,5-11,13H,3-4,12H2,(H2,27,30,32)(H2,26,28,29,31);2*(H,6,7)
InChIKeyATRDVBMQFTYOFI-UHFFFAOYSA-N
MW689.96 g/mol
LogP6.29
Rot. Bonds3

About 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)

1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636253) has the molecular formula C27H22ClF6N7O6 and a molecular weight of 689.96 g/mol. Its IUPAC name is 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636253
Molecular FormulaC27H22ClF6N7O6
Molecular Weight689.96 g/mol
Exact Mass689.12
IUPAC Name1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccco1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN7O2.2C2HF3O2/c24-19-13-26-22-29-17-8-14(10-25-11-17)3-4-15-9-16(28-21(19)31-22)5-6-20(15)30-23(32)27-12-18-2-1-7-33-18;2*3-2(4,5)1(6)7/h1-2,5-11,13H,3-4,12H2,(H2,27,30,32)(H2,26,28,29,31);2*(H,6,7)
InChIKeyATRDVBMQFTYOFI-UHFFFAOYSA-N
XLogP6.29
TPSA191.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 56.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,18,22-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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) (CID 86636253) is 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccco1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ATRDVBMQFTYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2.2C2HF3O2/c24-19-13-26-22-29-17-8-14(10-25-11-17)3-4-15-9-16(28-21(19)31-22)5-6-20(15)30-23(32)27-12-18-2-1-7-33-18;2*3-2(4,5)1(6)7/h1-2,5-11,13H,3-4,12H2,(H2,27,30,32)(H2,26,28,29,31);2*(H,6,7).
What are the key properties of 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid)?
1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.96 g/mol, XLogP of 6.29, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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)-3-(furan-2-ylmethyl)urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).