3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one

C19H18N4O4 — CID 121190140

IUPAC3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(n4cc(C5CC5)nn4)C3)c(=O)oc12
InChIInChI=1S/C19H18N4O4/c1-26-16-4-2-3-12-7-14(19(25)27-17(12)16)18(24)22-8-13(9-22)23-10-15(20-21-23)11-5-6-11/h2-4,7,10-11,13H,5-6,8-9H2,1H3
InChIKeySWZJIBKZMJJJNJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.97
Rot. Bonds4

About 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one

3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 121190140) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID121190140
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(n4cc(C5CC5)nn4)C3)c(=O)oc12
InChIInChI=1S/C19H18N4O4/c1-26-16-4-2-3-12-7-14(19(25)27-17(12)16)18(24)22-8-13(9-22)23-10-15(20-21-23)11-5-6-11/h2-4,7,10-11,13H,5-6,8-9H2,1H3
InChIKeySWZJIBKZMJJJNJ-UHFFFAOYSA-N
XLogP1.97
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 90509059
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121189954
1-benzofuran-2-yl-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121189888
3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
CID 122273296
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one (CID 121190140) is 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CC(n4cc(C5CC5)nn4)C3)c(=O)oc12.
What is the InChIKey of 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is SWZJIBKZMJJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-26-16-4-2-3-12-7-14(19(25)27-17(12)16)18(24)22-8-13(9-22)23-10-15(20-21-23)11-5-6-11/h2-4,7,10-11,13H,5-6,8-9H2,1H3.
What are the key properties of 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one?
3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 366.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 121190140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).