[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C23H21NO5 — CID 51928937

IUPAC[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@H]3CCCCNC3=O)cccc2c1=O
InChIInChI=1S/C23H21NO5/c1-14-19(25)16-10-7-11-17(21(16)29-20(14)15-8-3-2-4-9-15)23(27)28-18-12-5-6-13-24-22(18)26/h2-4,7-11,18H,5-6,12-13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyXWXNKADZPALETJ-SFHVURJKSA-N
MW391.42 g/mol
LogP3.59
Rot. Bonds3

About [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 51928937) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID51928937
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@H]3CCCCNC3=O)cccc2c1=O
InChIInChI=1S/C23H21NO5/c1-14-19(25)16-10-7-11-17(21(16)29-20(14)15-8-3-2-4-9-15)23(27)28-18-12-5-6-13-24-22(18)26/h2-4,7-11,18H,5-6,12-13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyXWXNKADZPALETJ-SFHVURJKSA-N
XLogP3.59
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
CID 19483
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582799
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
CID 115280405
3-methyl-N-(2-methylcyclopentyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 166196179
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 51928937) is [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H]3CCCCNC3=O)cccc2c1=O.
What is the InChIKey of [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is XWXNKADZPALETJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-19(25)16-10-7-11-17(21(16)29-20(14)15-8-3-2-4-9-15)23(27)28-18-12-5-6-13-24-22(18)26/h2-4,7-11,18H,5-6,12-13H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxoazepan-3-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 51928937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).