N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide

C22H22FN3O2 — CID 166896803

IUPACN-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(F)cc1)NC(=O)c1cc2ccccn2c1
InChIInChI=1S/C22H22FN3O2/c1-15(21(27)25-19-10-8-18(23)9-11-19)6-7-16(2)24-22(28)17-13-20-5-3-4-12-26(20)14-17/h3-5,8-15H,2,6-7H2,1H3,(H,24,28)(H,25,27)
InChIKeyXBBGTIWUGDOZMR-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.38
Rot. Bonds7

About N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide

N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide (PubChem CID 166896803) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
PubChem CID166896803
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(F)cc1)NC(=O)c1cc2ccccn2c1
InChIInChI=1S/C22H22FN3O2/c1-15(21(27)25-19-10-8-18(23)9-11-19)6-7-16(2)24-22(28)17-13-20-5-3-4-12-26(20)14-17/h3-5,8-15H,2,6-7H2,1H3,(H,24,28)(H,25,27)
InChIKeyXBBGTIWUGDOZMR-UHFFFAOYSA-N
XLogP4.38
TPSA62.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate
CID 156549433
(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
CID 166896952
5-cyclopropyl-N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]-1,2-oxazole-3-carboxamide
CID 166896801
3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
CID 166896707
N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide
CID 156550235
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
3,4-difluoro-N-[(4R)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]benzamide
CID 166896733
N-(4-fluorophenyl)-3-(2-methylpropanoylamino)benzamide
CID 889139

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide?
The IUPAC name of N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide (CID 166896803) is N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide.
What is the SMILES notation for N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide?
The canonical SMILES for N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide is C=C(CCC(C)C(=O)Nc1ccc(F)cc1)NC(=O)c1cc2ccccn2c1.
What is the InChIKey of N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide?
The InChIKey is XBBGTIWUGDOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15(21(27)25-19-10-8-18(23)9-11-19)6-7-16(2)24-22(28)17-13-20-5-3-4-12-26(20)14-17/h3-5,8-15H,2,6-7H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide?
N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide is sourced from PubChem (CID 166896803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).