5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide

C26H27FN4O4 — CID 45487395

IUPAC5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc(F)c12
InChIInChI=1S/C26H27FN4O4/c1-16-15-30(26(34)18-7-5-4-6-8-18)13-14-31(16)25(33)17(2)35-21-10-9-20(27)22-19(21)11-12-29-23(22)24(32)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,28,32)/t16-,17+/m1/s1
InChIKeyZNARIMRWAILYDS-SJORKVTESA-N
MW478.52 g/mol
LogP2.87
Rot. Bonds5

About 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide

5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide (PubChem CID 45487395) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
PubChem CID45487395
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc(F)c12
InChIInChI=1S/C26H27FN4O4/c1-16-15-30(26(34)18-7-5-4-6-8-18)13-14-31(16)25(33)17(2)35-21-10-9-20(27)22-19(21)11-12-29-23(22)24(32)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,28,32)/t16-,17+/m1/s1
InChIKeyZNARIMRWAILYDS-SJORKVTESA-N
XLogP2.87
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide?
The IUPAC name of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide (CID 45487395) is 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide is CNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc(F)c12.
What is the InChIKey of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide?
The InChIKey is ZNARIMRWAILYDS-SJORKVTESA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16-15-30(26(34)18-7-5-4-6-8-18)13-14-31(16)25(33)17(2)35-21-10-9-20(27)22-19(21)11-12-29-23(22)24(32)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,28,32)/t16-,17+/m1/s1.
What are the key properties of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide?
5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 45487395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).