[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate

C25H21FN2O5 — CID 163652594

IUPAC[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NOC(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O5/c1-32-25(31)22(28-33-24(30)15-5-3-2-4-6-15)14-23(29)27-19-8-10-21-17(13-19)11-16-12-18(26)7-9-20(16)21/h2-10,12-13,22,28H,11,14H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyINMMJZHGWCLZMV-QFIPXVFZSA-N
MW448.45 g/mol
LogP3.63
Rot. Bonds7

About [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate

[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate (PubChem CID 163652594) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate
PubChem CID163652594
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NOC(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O5/c1-32-25(31)22(28-33-24(30)15-5-3-2-4-6-15)14-23(29)27-19-8-10-21-17(13-19)11-16-12-18(26)7-9-20(16)21/h2-10,12-13,22,28H,11,14H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyINMMJZHGWCLZMV-QFIPXVFZSA-N
XLogP3.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate with MolForge

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Related Compounds

[2-[(4-anilino-1-methoxy-1,4-dioxobutan-2-yl)amino]phenyl] 4-fluorobenzoate
CID 17198389
(2S)-2-amino-4-(9H-fluoren-2-ylamino)-4-oxobutanoic acid
CID 11369932
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
ethyl 2-(9H-fluoren-2-ylamino)-2-oxoacetate
CID 3033193
N-(9H-fluoren-3-yl)-2-(2-methoxyphenyl)acetamide
CID 8699315
N-[4-(3-methoxyanilino)-4-oxobutan-2-yl]benzamide
CID 51194801
N-(9H-fluoren-2-yl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120617190
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate
CID 71112336
N-(9H-fluoren-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 24583638
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybutanamide;hydrochloride
CID 120586674

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate?
The IUPAC name of [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate (CID 163652594) is [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate.
What is the SMILES notation for [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate?
The canonical SMILES for [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate is COC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate?
The InChIKey is INMMJZHGWCLZMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-32-25(31)22(28-33-24(30)15-5-3-2-4-6-15)14-23(29)27-19-8-10-21-17(13-19)11-16-12-18(26)7-9-20(16)21/h2-10,12-13,22,28H,11,14H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate?
[[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate has a molecular weight of 448.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-1-methoxy-1,4-dioxobutan-2-yl]amino] benzoate is sourced from PubChem (CID 163652594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).