(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C28H31FN4O3 — CID 16750290

IUPAC(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESFc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C28H31FN4O3/c29-25-7-5-21-17-22(25)19-34-14-3-4-15-35-20-23-18-24(31-28-30-10-9-26(21)32-28)6-8-27(23)36-16-13-33-11-1-2-12-33/h3-10,17-18H,1-2,11-16,19-20H2,(H,30,31,32)/b4-3+
InChIKeyKJWOPJDOKNDKSM-ONEGZZNKSA-N
MW490.58 g/mol
LogP5.10
Rot. Bonds4

About (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16750290) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16750290
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESFc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIInChI=1S/C28H31FN4O3/c29-25-7-5-21-17-22(25)19-34-14-3-4-15-35-20-23-18-24(31-28-30-10-9-26(21)32-28)6-8-27(23)36-16-13-33-11-1-2-12-33/h3-10,17-18H,1-2,11-16,19-20H2,(H,30,31,32)/b4-3+
InChIKeyKJWOPJDOKNDKSM-ONEGZZNKSA-N
XLogP5.10
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16750290) is (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is Fc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1.
What is the InChIKey of (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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 KJWOPJDOKNDKSM-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H31FN4O3/c29-25-7-5-21-17-22(25)19-34-14-3-4-15-35-20-23-18-24(31-28-30-10-9-26(21)32-28)6-8-27(23)36-16-13-33-11-1-2-12-33/h3-10,17-18H,1-2,11-16,19-20H2,(H,30,31,32)/b4-3+.
What are the key properties of (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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 490.58 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[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 16750290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).