1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C23H27ClFN3O4 — CID 67138097

IUPAC1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(Cl)c(OC)c(N(C)C)c1
InChIInChI=1S/C23H27ClFN3O4/c1-6-31-18-10-14-11-28(23(26)19(14)20(25)22(18)32-7-2)12-17(29)13-8-15(24)21(30-5)16(9-13)27(3)4/h8-10,26H,6-7,11-12H2,1-5H3/b26-23-
InChIKeyDYGUIFAFDTZBST-RWEWTDSWSA-N
MW463.94 g/mol
LogP4.37
Rot. Bonds9

About 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67138097) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67138097
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Name1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(Cl)c(OC)c(N(C)C)c1
InChIInChI=1S/C23H27ClFN3O4/c1-6-31-18-10-14-11-28(23(26)19(14)20(25)22(18)32-7-2)12-17(29)13-8-15(24)21(30-5)16(9-13)27(3)4/h8-10,26H,6-7,11-12H2,1-5H3/b26-23-
InChIKeyDYGUIFAFDTZBST-RWEWTDSWSA-N
XLogP4.37
TPSA75.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67138097) is 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(Cl)c(OC)c(N(C)C)c1.
What is the InChIKey of 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is DYGUIFAFDTZBST-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-6-31-18-10-14-11-28(23(26)19(14)20(25)22(18)32-7-2)12-17(29)13-8-15(24)21(30-5)16(9-13)27(3)4/h8-10,26H,6-7,11-12H2,1-5H3/b26-23-.
What are the key properties of 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 463.94 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67138097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).