8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one

C20H20N4O4 — CID 121178275

IUPAC8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C4CCC3CC(n3nccn3)C4)c(=O)oc12
InChIInChI=1S/C20H20N4O4/c1-27-17-4-2-3-12-9-16(20(26)28-18(12)17)19(25)23-13-5-6-14(23)11-15(10-13)24-21-7-8-22-24/h2-4,7-9,13-15H,5-6,10-11H2,1H3
InChIKeyJGZIUEABBDMHMN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.40
Rot. Bonds3

About 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one

8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one (PubChem CID 121178275) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
PubChem CID121178275
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C4CCC3CC(n3nccn3)C4)c(=O)oc12
InChIInChI=1S/C20H20N4O4/c1-27-17-4-2-3-12-9-16(20(26)28-18(12)17)19(25)23-13-5-6-14(23)11-15(10-13)24-21-7-8-22-24/h2-4,7-9,13-15H,5-6,10-11H2,1H3
InChIKeyJGZIUEABBDMHMN-UHFFFAOYSA-N
XLogP2.40
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one with MolForge

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Related Compounds

8-methoxy-3-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)chromen-2-one
CID 121195530
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
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
CID 122273296
8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
CID 121154869
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 121190140
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one (CID 121178275) is 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3C4CCC3CC(n3nccn3)C4)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one?
The InChIKey is JGZIUEABBDMHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-4-2-3-12-9-16(20(26)28-18(12)17)19(25)23-13-5-6-14(23)11-15(10-13)24-21-7-8-22-24/h2-4,7-9,13-15H,5-6,10-11H2,1H3.
What are the key properties of 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one?
8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one has a molecular weight of 380.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one is sourced from PubChem (CID 121178275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).