11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione

C20H14F6N4O2 — CID 11070485

IUPAC11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2nc(C(F)(F)F)c(C(F)(F)F)nc23)C1=O
InChIInChI=1S/C20H14F6N4O2/c1-29(2)6-7-30-17(31)10-5-3-4-9-13(10)11(18(30)32)8-12-14(9)28-16(20(24,25)26)15(27-12)19(21,22)23/h3-5,8H,6-7H2,1-2H3
InChIKeyMWQJDAVHRKTCTB-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.98
Rot. Bonds3

About 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione

11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione (PubChem CID 11070485) has the molecular formula C20H14F6N4O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione
PubChem CID11070485
Molecular FormulaC20H14F6N4O2
Molecular Weight456.35 g/mol
Exact Mass456.10
IUPAC Name11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2nc(C(F)(F)F)c(C(F)(F)F)nc23)C1=O
InChIInChI=1S/C20H14F6N4O2/c1-29(2)6-7-30-17(31)10-5-3-4-9-13(10)11(18(30)32)8-12-14(9)28-16(20(24,25)26)15(27-12)19(21,22)23/h3-5,8H,6-7H2,1-2H3
InChIKeyMWQJDAVHRKTCTB-UHFFFAOYSA-N
XLogP3.98
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione with MolForge

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Related Compounds

11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propyl-methylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 10416845
2-[2-(dimethylamino)ethyl]-6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
CID 171354623
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 141460464
16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 85470102
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-[2-(dimethylamino)ethyl]-6-[5-(3,5-dipropoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzo[de]isoquinoline-1,3-dione
CID 171351661
11-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylbutylamino)-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 171348773
2-[2-(dimethylamino)ethyl]-5,7-dimethoxybenzo[de]isoquinoline-1,3-dione
CID 67003258
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386

Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione?
The IUPAC name of 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione (CID 11070485) is 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione?
The canonical SMILES for 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2nc(C(F)(F)F)c(C(F)(F)F)nc23)C1=O.
What is the InChIKey of 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione?
The InChIKey is MWQJDAVHRKTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O2/c1-29(2)6-7-30-17(31)10-5-3-4-9-13(10)11(18(30)32)8-12-14(9)28-16(20(24,25)26)15(27-12)19(21,22)23/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione?
11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione has a molecular weight of 456.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethyl]-4,5-bis(trifluoromethyl)-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione is sourced from PubChem (CID 11070485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).