[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C20H23NO5 — CID 9384454

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc(=O)c2c1
InChIInChI=1S/C20H23NO5/c1-13-7-8-17-15(11-13)16(22)12-18(26-17)20(24)25-14(2)19(23)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyZYFJGSLHUJPYHF-AWEZNQCLSA-N
MW357.41 g/mol
LogP3.05
Rot. Bonds3

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 9384454) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID9384454
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc(=O)c2c1
InChIInChI=1S/C20H23NO5/c1-13-7-8-17-15(11-13)16(22)12-18(26-17)20(24)25-14(2)19(23)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyZYFJGSLHUJPYHF-AWEZNQCLSA-N
XLogP3.05
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
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[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8514825
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 30471955
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
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[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
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[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729876
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 9384454) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc(=O)c2c1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is ZYFJGSLHUJPYHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-7-8-17-15(11-13)16(22)12-18(26-17)20(24)25-14(2)19(23)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).