2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C27H35FN4O4 — CID 67139928

IUPAC2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
SMILES[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1
InChIInChI=1S/C27H35FN4O4/c1-8-36-23-12-18-14-32(26(29)19(18)9-17(23)13-24(34)30-4)15-22(33)16-10-20(27(2,3)28)25(35-7)21(11-16)31(5)6/h9-12,29H,8,13-15H2,1-7H3,(H,30,34)/b29-26-
InChIKeyPCJZOPZBKDIPOW-WCTVFOPTSA-N
MW498.60 g/mol
LogP3.68
Rot. Bonds10

About 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67139928) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
PubChem CID67139928
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
SMILES[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1
InChIInChI=1S/C27H35FN4O4/c1-8-36-23-12-18-14-32(26(29)19(18)9-17(23)13-24(34)30-4)15-22(33)16-10-20(27(2,3)28)25(35-7)21(11-16)31(5)6/h9-12,29H,8,13-15H2,1-7H3,(H,30,34)/b29-26-
InChIKeyPCJZOPZBKDIPOW-WCTVFOPTSA-N
XLogP3.68
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67139928) is 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is PCJZOPZBKDIPOW-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-8-36-23-12-18-14-32(26(29)19(18)9-17(23)13-24(34)30-4)15-22(33)16-10-20(27(2,3)28)25(35-7)21(11-16)31(5)6/h9-12,29H,8,13-15H2,1-7H3,(H,30,34)/b29-26-.
What are the key properties of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 498.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67139928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).