19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one

C30H38F3N7O3 — CID 51351972

IUPAC19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
SMILESCN(C)CC(C)(C)CN1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O
InChIInChI=1S/C30H38F3N7O3/c1-29(2,18-39(3)4)19-40-15-5-6-16-42-24-13-7-21(8-14-24)17-34-26-36-27(38-28(37-26)43-20-30(31,32)33)35-23-11-9-22(10-12-23)25(40)41/h7-14H,5-6,15-20H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyOKPVIDDWOIXBBH-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.37
Rot. Bonds6

About 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one

19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one (PubChem CID 51351972) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one.

Molecular Properties

Compound Name19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
PubChem CID51351972
Molecular FormulaC30H38F3N7O3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC Name19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
SMILESCN(C)CC(C)(C)CN1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O
InChIInChI=1S/C30H38F3N7O3/c1-29(2,18-39(3)4)19-40-15-5-6-16-42-24-13-7-21(8-14-24)17-34-26-36-27(38-28(37-26)43-20-30(31,32)33)35-23-11-9-22(10-12-23)25(40)41/h7-14H,5-6,15-20H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyOKPVIDDWOIXBBH-UHFFFAOYSA-N
XLogP5.37
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The IUPAC name of 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one (CID 51351972) is 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one.
What is the SMILES notation for 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The canonical SMILES for 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one is CN(C)CC(C)(C)CN1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C1=O.
What is the InChIKey of 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The InChIKey is OKPVIDDWOIXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-29(2,18-39(3)4)19-40-15-5-6-16-42-24-13-7-21(8-14-24)17-34-26-36-27(38-28(37-26)43-20-30(31,32)33)35-23-11-9-22(10-12-23)25(40)41/h7-14H,5-6,15-20H2,1-4H3,(H2,34,35,36,37,38).
What are the key properties of 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one has a molecular weight of 601.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one is sourced from PubChem (CID 51351972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).