N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide

C27H27FN2O3 — CID 167066026

IUPACN-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
SMILESC/C=C(\CCNC(=O)C1CCC(=O)c2cccn21)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C27H27FN2O3/c1-2-20(14-15-29-27(32)24-11-12-25(31)23-9-6-16-30(23)24)21-10-13-26(22(28)17-21)33-18-19-7-4-3-5-8-19/h2-10,13,16-17,24H,11-12,14-15,18H2,1H3,(H,29,32)/b20-2+
InChIKeyXRUQMVYRBZBKCK-QFOIDUMCSA-N
MW446.52 g/mol
LogP5.33
Rot. Bonds8

About N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide

N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide (PubChem CID 167066026) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
PubChem CID167066026
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
SMILESC/C=C(\CCNC(=O)C1CCC(=O)c2cccn21)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C27H27FN2O3/c1-2-20(14-15-29-27(32)24-11-12-25(31)23-9-6-16-30(23)24)21-10-13-26(22(28)17-21)33-18-19-7-4-3-5-8-19/h2-10,13,16-17,24H,11-12,14-15,18H2,1H3,(H,29,32)/b20-2+
InChIKeyXRUQMVYRBZBKCK-QFOIDUMCSA-N
XLogP5.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide?
The IUPAC name of N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide (CID 167066026) is N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide.
What is the SMILES notation for N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide?
The canonical SMILES for N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide is C/C=C(\CCNC(=O)C1CCC(=O)c2cccn21)c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide?
The InChIKey is XRUQMVYRBZBKCK-QFOIDUMCSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-2-20(14-15-29-27(32)24-11-12-25(31)23-9-6-16-30(23)24)21-10-13-26(22(28)17-21)33-18-19-7-4-3-5-8-19/h2-10,13,16-17,24H,11-12,14-15,18H2,1H3,(H,29,32)/b20-2+.
What are the key properties of N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide?
N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-fluoro-4-phenylmethoxyphenyl)pent-3-enyl]-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide is sourced from PubChem (CID 167066026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).