[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate

C27H32FN3O5 — CID 20620022

IUPAC[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
SMILESCCN(CC)C(=O)CC(NC(=O)C(OC(=O)n1c2ccccc2c2ccccc21)C(C)C)C(=O)CF
InChIInChI=1S/C27H32FN3O5/c1-5-30(6-2)24(33)15-20(23(32)16-28)29-26(34)25(17(3)4)36-27(35)31-21-13-9-7-11-18(21)19-12-8-10-14-22(19)31/h7-14,17,20,25H,5-6,15-16H2,1-4H3,(H,29,34)
InChIKeyRZQKYKAQNCGYKI-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.09
Rot. Bonds10

About [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate

[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate (PubChem CID 20620022) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate.

Molecular Properties

Compound Name[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
PubChem CID20620022
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
SMILESCCN(CC)C(=O)CC(NC(=O)C(OC(=O)n1c2ccccc2c2ccccc21)C(C)C)C(=O)CF
InChIInChI=1S/C27H32FN3O5/c1-5-30(6-2)24(33)15-20(23(32)16-28)29-26(34)25(17(3)4)36-27(35)31-21-13-9-7-11-18(21)19-12-8-10-14-22(19)31/h7-14,17,20,25H,5-6,15-16H2,1-4H3,(H,29,34)
InChIKeyRZQKYKAQNCGYKI-UHFFFAOYSA-N
XLogP4.09
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The IUPAC name of [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate (CID 20620022) is [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate.
What is the SMILES notation for [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The canonical SMILES for [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate is CCN(CC)C(=O)CC(NC(=O)C(OC(=O)n1c2ccccc2c2ccccc21)C(C)C)C(=O)CF.
What is the InChIKey of [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The InChIKey is RZQKYKAQNCGYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-5-30(6-2)24(33)15-20(23(32)16-28)29-26(34)25(17(3)4)36-27(35)31-21-13-9-7-11-18(21)19-12-8-10-14-22(19)31/h7-14,17,20,25H,5-6,15-16H2,1-4H3,(H,29,34).
What are the key properties of [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate is sourced from PubChem (CID 20620022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).