(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C24H24FNO5 — CID 51556586

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C24H24FNO5/c1-13(2)21(26-23(28)18-7-5-6-8-19(18)25)24(29)30-12-16-11-20(27)31-22-15(4)14(3)9-10-17(16)22/h5-11,13,21H,12H2,1-4H3,(H,26,28)/t21-/m1/s1
InChIKeyQCHFZZDWDYPJQA-OAQYLSRUSA-N
MW425.46 g/mol
LogP4.05
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 51556586) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID51556586
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C24H24FNO5/c1-13(2)21(26-23(28)18-7-5-6-8-19(18)25)24(29)30-12-16-11-20(27)31-22-15(4)14(3)9-10-17(16)22/h5-11,13,21H,12H2,1-4H3,(H,26,28)/t21-/m1/s1
InChIKeyQCHFZZDWDYPJQA-OAQYLSRUSA-N
XLogP4.05
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 41082125
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]furan-3-carboxylate
CID 55928864
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 51556586) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is Cc1ccc2c(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is QCHFZZDWDYPJQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-13(2)21(26-23(28)18-7-5-6-8-19(18)25)24(29)30-12-16-11-20(27)31-22-15(4)14(3)9-10-17(16)22/h5-11,13,21H,12H2,1-4H3,(H,26,28)/t21-/m1/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 425.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51556586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).