1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one

C27H30FN5O2 — CID 146242948

IUPAC1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one
SMILESO=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccccc3)c2=O)CCN1
InChIInChI=1S/C27H30FN5O2/c28-21-10-8-20(9-11-21)23-15-24(23)29-12-4-7-22-17-33(16-19-5-2-1-3-6-19)27(35)26(31-22)32-14-13-30-25(34)18-32/h1-3,5-6,8-11,17,23-24,29H,4,7,12-16,18H2,(H,30,34)/t23-,24+/m0/s1
InChIKeyHSYUIWIZQJBKFJ-BJKOFHAPSA-N
MW475.57 g/mol
LogP2.45
Rot. Bonds9

About 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one

1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one (PubChem CID 146242948) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one
PubChem CID146242948
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one
SMILESO=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccccc3)c2=O)CCN1
InChIInChI=1S/C27H30FN5O2/c28-21-10-8-20(9-11-21)23-15-24(23)29-12-4-7-22-17-33(16-19-5-2-1-3-6-19)27(35)26(31-22)32-14-13-30-25(34)18-32/h1-3,5-6,8-11,17,23-24,29H,4,7,12-16,18H2,(H,30,34)/t23-,24+/m0/s1
InChIKeyHSYUIWIZQJBKFJ-BJKOFHAPSA-N
XLogP2.45
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one (CID 146242948) is 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one is O=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(Cc3ccccc3)c2=O)CCN1.
What is the InChIKey of 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one?
The InChIKey is HSYUIWIZQJBKFJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H30FN5O2/c28-21-10-8-20(9-11-21)23-15-24(23)29-12-4-7-22-17-33(16-19-5-2-1-3-6-19)27(35)26(31-22)32-14-13-30-25(34)18-32/h1-3,5-6,8-11,17,23-24,29H,4,7,12-16,18H2,(H,30,34)/t23-,24+/m0/s1.
What are the key properties of 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one?
1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one has a molecular weight of 475.57 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146242948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).