1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea

C20H17FN4O3 — CID 47038981

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NCCNc3cccc(F)c3C#N)ccc12
InChIInChI=1S/C20H17FN4O3/c1-12-9-19(26)28-18-10-13(5-6-14(12)18)25-20(27)24-8-7-23-17-4-2-3-16(21)15(17)11-22/h2-6,9-10,23H,7-8H2,1H3,(H2,24,25,27)
InChIKeyNSHHPMWDSUTJNM-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.35
Rot. Bonds5

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea (PubChem CID 47038981) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea
PubChem CID47038981
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NCCNc3cccc(F)c3C#N)ccc12
InChIInChI=1S/C20H17FN4O3/c1-12-9-19(26)28-18-10-13(5-6-14(12)18)25-20(27)24-8-7-23-17-4-2-3-16(21)15(17)11-22/h2-6,9-10,23H,7-8H2,1H3,(H2,24,25,27)
InChIKeyNSHHPMWDSUTJNM-UHFFFAOYSA-N
XLogP3.35
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea (CID 47038981) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea is Cc1cc(=O)oc2cc(NC(=O)NCCNc3cccc(F)c3C#N)ccc12.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea?
The InChIKey is NSHHPMWDSUTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-9-19(26)28-18-10-13(5-6-14(12)18)25-20(27)24-8-7-23-17-4-2-3-16(21)15(17)11-22/h2-6,9-10,23H,7-8H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea has a molecular weight of 380.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(4-methyl-2-oxochromen-7-yl)urea is sourced from PubChem (CID 47038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).