[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C28H35FN2O8 — CID 123593525

IUPAC[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccc(F)cc3)C(OCC(C)C)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H35FN2O8/c1-16(2)13-37-25-17(3)38-28(34)22(15-36-14-20(25)12-19-6-8-21(29)9-7-19)31-27(33)24-26(39-18(4)32)23(35-5)10-11-30-24/h6-11,16-17,20,22,25H,12-15H2,1-5H3,(H,31,33)
InChIKeyIKMDRVWRMSOUQU-UHFFFAOYSA-N
MW546.59 g/mol
LogP3.12
Rot. Bonds9

About [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 123593525) has the molecular formula C28H35FN2O8 and a molecular weight of 546.59 g/mol. Its IUPAC name is [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID123593525
Molecular FormulaC28H35FN2O8
Molecular Weight546.59 g/mol
Exact Mass546.24
IUPAC Name[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccc(F)cc3)C(OCC(C)C)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H35FN2O8/c1-16(2)13-37-25-17(3)38-28(34)22(15-36-14-20(25)12-19-6-8-21(29)9-7-19)31-27(33)24-26(39-18(4)32)23(35-5)10-11-30-24/h6-11,16-17,20,22,25H,12-15H2,1-5H3,(H,31,33)
InChIKeyIKMDRVWRMSOUQU-UHFFFAOYSA-N
XLogP3.12
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Related Compounds

[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123367677
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361
[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
CID 118653386
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123816397
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653473
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317
[2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995814
[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 130198976
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075

Frequently Asked Questions

What is the IUPAC name of [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 123593525) is [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)NC2COCC(Cc3ccc(F)cc3)C(OCC(C)C)C(C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is IKMDRVWRMSOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O8/c1-16(2)13-37-25-17(3)38-28(34)22(15-36-14-20(25)12-19-6-8-21(29)9-7-19)31-27(33)24-26(39-18(4)32)23(35-5)10-11-30-24/h6-11,16-17,20,22,25H,12-15H2,1-5H3,(H,31,33).
What are the key properties of [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 546.59 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 123593525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).