2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one

C21H14ClFN4O2 — CID 53492389

IUPAC2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1ccncc1Oc1ccc(-c3cc(F)cc(Cl)c3)cc12
InChIInChI=1S/C21H14ClFN4O2/c1-27-19(28)21(26-20(27)24)15-4-5-25-10-18(15)29-17-3-2-11(8-16(17)21)12-6-13(22)9-14(23)7-12/h2-10H,1H3,(H2,24,26)
InChIKeyOMHRBQDHUHKOFP-UHFFFAOYSA-N
MW408.82 g/mol
LogP3.68
Rot. Bonds1

About 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one

2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one (PubChem CID 53492389) has the molecular formula C21H14ClFN4O2 and a molecular weight of 408.82 g/mol. Its IUPAC name is 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
PubChem CID53492389
Molecular FormulaC21H14ClFN4O2
Molecular Weight408.82 g/mol
Exact Mass408.08
IUPAC Name2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1ccncc1Oc1ccc(-c3cc(F)cc(Cl)c3)cc12
InChIInChI=1S/C21H14ClFN4O2/c1-27-19(28)21(26-20(27)24)15-4-5-25-10-18(15)29-17-3-2-11(8-16(17)21)12-6-13(22)9-14(23)7-12/h2-10H,1H3,(H2,24,26)
InChIKeyOMHRBQDHUHKOFP-UHFFFAOYSA-N
XLogP3.68
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one (CID 53492389) is 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1ccncc1Oc1ccc(-c3cc(F)cc(Cl)c3)cc12.
What is the InChIKey of 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one?
The InChIKey is OMHRBQDHUHKOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c1-27-19(28)21(26-20(27)24)15-4-5-25-10-18(15)29-17-3-2-11(8-16(17)21)12-6-13(22)9-14(23)7-12/h2-10H,1H3,(H2,24,26).
What are the key properties of 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one?
2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one has a molecular weight of 408.82 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one is sourced from PubChem (CID 53492389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).