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

C18H21NO4 — CID 6471057

IUPAC3-(azocane-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCCCCC3)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-22-15-9-7-8-13-12-14(18(21)23-16(13)15)17(20)19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11H2,1H3
InChIKeyBSWQMGDPUPLXET-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.21
Rot. Bonds2

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

3-(azocane-1-carbonyl)-8-methoxychromen-2-one (PubChem CID 6471057) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-8-methoxychromen-2-one
PubChem CID6471057
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-(azocane-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCCCCC3)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-22-15-9-7-8-13-12-14(18(21)23-16(13)15)17(20)19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11H2,1H3
InChIKeyBSWQMGDPUPLXET-UHFFFAOYSA-N
XLogP3.21
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.21
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-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498
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

Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(azocane-1-carbonyl)-8-methoxychromen-2-one (CID 6471057) is 3-(azocane-1-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(azocane-1-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(azocane-1-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCCCCCC3)c(=O)oc12.
What is the InChIKey of 3-(azocane-1-carbonyl)-8-methoxychromen-2-one?
The InChIKey is BSWQMGDPUPLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-9-7-8-13-12-14(18(21)23-16(13)15)17(20)19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11H2,1H3.
What are the key properties of 3-(azocane-1-carbonyl)-8-methoxychromen-2-one?
3-(azocane-1-carbonyl)-8-methoxychromen-2-one has a molecular weight of 315.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 6471057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).