3-(azetidine-1-carbonyl)-8-methoxychromen-2-one

C14H13NO4 — CID 2443516

IUPAC3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCC3)c(=O)oc12
InChIInChI=1S/C14H13NO4/c1-18-11-5-2-4-9-8-10(14(17)19-12(9)11)13(16)15-6-3-7-15/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAGULRDJKBOZHOV-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.65
Rot. Bonds2

About 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one (PubChem CID 2443516) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
PubChem CID2443516
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCC3)c(=O)oc12
InChIInChI=1S/C14H13NO4/c1-18-11-5-2-4-9-8-10(14(17)19-12(9)11)13(16)15-6-3-7-15/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAGULRDJKBOZHOV-UHFFFAOYSA-N
XLogP1.65
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498

Frequently Asked Questions

What is the IUPAC name of 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one (CID 2443516) is 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCC3)c(=O)oc12.
What is the InChIKey of 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one?
The InChIKey is AGULRDJKBOZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-11-5-2-4-9-8-10(14(17)19-12(9)11)13(16)15-6-3-7-15/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one?
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one has a molecular weight of 259.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidine-1-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 2443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).