7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)

C24H26ClF6N3O4 — CID 87394470

IUPAC7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24ClN3.2C2HF3O2/c1-24(2)6-5-12-7-13-9-14(8-12)19-18(10-13)23-17-11-15(21)3-4-16(17)20(19)22;2*3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,22,23);2*(H,6,7)
InChIKeyDWGRCBBMPBEARH-UHFFFAOYSA-N
MW569.93 g/mol
LogP5.66
Rot. Bonds3

About 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)

7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87394470) has the molecular formula C24H26ClF6N3O4 and a molecular weight of 569.93 g/mol. Its IUPAC name is 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87394470
Molecular FormulaC24H26ClF6N3O4
Molecular Weight569.93 g/mol
Exact Mass569.15
IUPAC Name7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24ClN3.2C2HF3O2/c1-24(2)6-5-12-7-13-9-14(8-12)19-18(10-13)23-17-11-15(21)3-4-16(17)20(19)22;2*3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,22,23);2*(H,6,7)
InChIKeyDWGRCBBMPBEARH-UHFFFAOYSA-N
XLogP5.66
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 87394470) is 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DWGRCBBMPBEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3.2C2HF3O2/c1-24(2)6-5-12-7-13-9-14(8-12)19-18(10-13)23-17-11-15(21)3-4-16(17)20(19)22;2*3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,22,23);2*(H,6,7).
What are the key properties of 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid)?
7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.93 g/mol, XLogP of 5.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-15-[2-(dimethylamino)ethyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87394470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).