2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C23H30FN3O2 — CID 126740783

IUPAC2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1C=CC(F)(C2CC2NCC(=O)N2CCN(C)CC2)C=C1
InChIInChI=1S/C23H30FN3O2/c1-26-11-13-27(14-12-26)22(28)16-25-20-15-19(20)23(24)9-7-17(8-10-23)18-5-3-4-6-21(18)29-2/h3-10,17,19-20,25H,11-16H2,1-2H3
InChIKeyWGNYPGBUGGBKPR-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.37
Rot. Bonds6

About 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 126740783) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID126740783
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1C=CC(F)(C2CC2NCC(=O)N2CCN(C)CC2)C=C1
InChIInChI=1S/C23H30FN3O2/c1-26-11-13-27(14-12-26)22(28)16-25-20-15-19(20)23(24)9-7-17(8-10-23)18-5-3-4-6-21(18)29-2/h3-10,17,19-20,25H,11-16H2,1-2H3
InChIKeyWGNYPGBUGGBKPR-UHFFFAOYSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 126740783) is 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccccc1C1C=CC(F)(C2CC2NCC(=O)N2CCN(C)CC2)C=C1.
What is the InChIKey of 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WGNYPGBUGGBKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-26-11-13-27(14-12-26)22(28)16-25-20-15-19(20)23(24)9-7-17(8-10-23)18-5-3-4-6-21(18)29-2/h3-10,17,19-20,25H,11-16H2,1-2H3.
What are the key properties of 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 399.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-fluoro-4-(2-methoxyphenyl)cyclohexa-2,5-dien-1-yl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 126740783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).