(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C30H34F3N5O2 — CID 16739902

IUPAC(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESFC(F)(F)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C30H34F3N5O2/c31-30(32,33)22-38-15-2-1-5-17-39-26-8-6-7-23(20-26)27-11-12-34-29(36-27)35-25-9-10-28(24(19-25)21-38)40-18-16-37-13-3-4-14-37/h1-2,6-12,19-20H,3-5,13-18,21-22H2,(H,34,35,36)/b2-1-
InChIKeyTXTVDCLCTLZNTD-UPHRSURJSA-N
MW553.63 g/mol
LogP6.06
Rot. Bonds5

About (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739902) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739902
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESFC(F)(F)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C30H34F3N5O2/c31-30(32,33)22-38-15-2-1-5-17-39-26-8-6-7-23(20-26)27-11-12-34-29(36-27)35-25-9-10-28(24(19-25)21-38)40-18-16-37-13-3-4-14-37/h1-2,6-12,19-20H,3-5,13-18,21-22H2,(H,34,35,36)/b2-1-
InChIKeyTXTVDCLCTLZNTD-UPHRSURJSA-N
XLogP6.06
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739902) is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is FC(F)(F)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.
What is the InChIKey of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is TXTVDCLCTLZNTD-UPHRSURJSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c31-30(32,33)22-38-15-2-1-5-17-39-26-8-6-7-23(20-26)27-11-12-34-29(36-27)35-25-9-10-28(24(19-25)21-38)40-18-16-37-13-3-4-14-37/h1-2,6-12,19-20H,3-5,13-18,21-22H2,(H,34,35,36)/b2-1-.
What are the key properties of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 553.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).