18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid

C25H28F3N7O3 — CID 15952735

IUPAC18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCCc2cc(ccn2)-c2ncnc(n2)Nc2cccc(c2)CCNC(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-2-30-12-4-7-19-14-18(9-11-24-19)22-26-16-27-23(29-22)28-20-6-3-5-17(13-20)8-10-25-21(31)15-30;3-2(4,5)1(6)7/h3,5-6,9,11,13-14,16H,2,4,7-8,10,12,15H2,1H3,(H,25,31)(H,26,27,28,29);(H,6,7)
InChIKeyPCKJVSKPVYLXCN-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.24
Rot. Bonds1

About 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid

18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid (PubChem CID 15952735) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
PubChem CID15952735
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCCc2cc(ccn2)-c2ncnc(n2)Nc2cccc(c2)CCNC(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-2-30-12-4-7-19-14-18(9-11-24-19)22-26-16-27-23(29-22)28-20-6-3-5-17(13-20)8-10-25-21(31)15-30;3-2(4,5)1(6)7/h3,5-6,9,11,13-14,16H,2,4,7-8,10,12,15H2,1H3,(H,25,31)(H,26,27,28,29);(H,6,7)
InChIKeyPCKJVSKPVYLXCN-UHFFFAOYSA-N
XLogP3.24
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
14-ethyl-3,5,7,14,17,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),21(25),22-nonaen-16-one
CID 59148950
5-chloro-1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952641
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
formaldehyde;3,5,7,14,19,30-hexazapentacyclo[21.3.1.12,6.18,12.114,18]triaconta-1(26),2(30),3,5,8,10,12(29),23(27),24-nonaene
CID 143387534
6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
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6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
CID 56946618
(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
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7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
CID 87195890

Frequently Asked Questions

What is the IUPAC name of 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid (CID 15952735) is 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid is CCN1CCCc2cc(ccn2)-c2ncnc(n2)Nc2cccc(c2)CCNC(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid?
The InChIKey is PCKJVSKPVYLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O.C2HF3O2/c1-2-30-12-4-7-19-14-18(9-11-24-19)22-26-16-27-23(29-22)28-20-6-3-5-17(13-20)8-10-25-21(31)15-30;3-2(4,5)1(6)7/h3,5-6,9,11,13-14,16H,2,4,7-8,10,12,15H2,1H3,(H,25,31)(H,26,27,28,29);(H,6,7).
What are the key properties of 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid?
18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.54 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).