8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one

C17H16N4O4 — CID 99987932

IUPAC8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[C@@H](n4ccnn4)C3)c(=O)oc12
InChIInChI=1S/C17H16N4O4/c1-24-14-4-2-3-11-9-13(17(23)25-15(11)14)16(22)20-7-5-12(10-20)21-8-6-18-19-21/h2-4,6,8-9,12H,5,7,10H2,1H3/t12-/m1/s1
InChIKeyMKFJJSZTMFTUSW-GFCCVEGCSA-N
MW340.34 g/mol
LogP1.48
Rot. Bonds3

About 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one

8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 99987932) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID99987932
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[C@@H](n4ccnn4)C3)c(=O)oc12
InChIInChI=1S/C17H16N4O4/c1-24-14-4-2-3-11-9-13(17(23)25-15(11)14)16(22)20-7-5-12(10-20)21-8-6-18-19-21/h2-4,6,8-9,12H,5,7,10H2,1H3/t12-/m1/s1
InChIKeyMKFJJSZTMFTUSW-GFCCVEGCSA-N
XLogP1.48
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
CID 121154869
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 121190140
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877296
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381
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
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268674

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one (CID 99987932) is 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CC[C@@H](n4ccnn4)C3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is MKFJJSZTMFTUSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-24-14-4-2-3-11-9-13(17(23)25-15(11)14)16(22)20-7-5-12(10-20)21-8-6-18-19-21/h2-4,6,8-9,12H,5,7,10H2,1H3/t12-/m1/s1.
What are the key properties of 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 340.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 99987932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).