(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one

C26H31FN2O3 — CID 171646547

IUPAC(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one
SMILESO=C1COc2ccccc2C2CCC(CC2)OC[C@H]2[C@@H](Nc3ccccc3F)CCCN12
InChIInChI=1S/C26H31FN2O3/c27-21-7-2-3-8-22(21)28-23-9-5-15-29-24(23)16-31-19-13-11-18(12-14-19)20-6-1-4-10-25(20)32-17-26(29)30/h1-4,6-8,10,18-19,23-24,28H,5,9,11-17H2/t18?,19?,23-,24-/m0/s1
InChIKeyKTGBQBOQYDDMSC-IQELBRNTSA-N
MW438.54 g/mol
LogP4.73
Rot. Bonds2

About (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one

(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one (PubChem CID 171646547) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one.

Molecular Properties

Compound Name(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one
PubChem CID171646547
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one
SMILESO=C1COc2ccccc2C2CCC(CC2)OC[C@H]2[C@@H](Nc3ccccc3F)CCCN12
InChIInChI=1S/C26H31FN2O3/c27-21-7-2-3-8-22(21)28-23-9-5-15-29-24(23)16-31-19-13-11-18(12-14-19)20-6-1-4-10-25(20)32-17-26(29)30/h1-4,6-8,10,18-19,23-24,28H,5,9,11-17H2/t18?,19?,23-,24-/m0/s1
InChIKeyKTGBQBOQYDDMSC-IQELBRNTSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one?
The IUPAC name of (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one (CID 171646547) is (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one.
What is the SMILES notation for (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one?
The canonical SMILES for (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one is O=C1COc2ccccc2C2CCC(CC2)OC[C@H]2[C@@H](Nc3ccccc3F)CCCN12.
What is the InChIKey of (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one?
The InChIKey is KTGBQBOQYDDMSC-IQELBRNTSA-N. The full InChI is InChI=1S/C26H31FN2O3/c27-21-7-2-3-8-22(21)28-23-9-5-15-29-24(23)16-31-19-13-11-18(12-14-19)20-6-1-4-10-25(20)32-17-26(29)30/h1-4,6-8,10,18-19,23-24,28H,5,9,11-17H2/t18?,19?,23-,24-/m0/s1.
What are the key properties of (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one?
(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one has a molecular weight of 438.54 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one is sourced from PubChem (CID 171646547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).