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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Related Compounds

(4s,4a'r,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1,4a'-Dimethyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56947698
(4s,4a's,10a'r)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
CID 56948072
2-Amino-3-methyl-2',7'-dipyridin-3-ylspiro[imidazole-5,9'-xanthene]-4-one
CID 53465113
(4aS,10R,10aS)-2'-amino-8-(5-chloro-3-pyridinyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56947557
2-Amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 90656183
2-amino-4-(3-chloro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11545958
(4aS,10S,10aR)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',4a-dimethylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
CID 56947827
(4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 67236442
2'-amino-2,2,3'-trimethyl-6-[5-(trifluoromethyl)pyridin-3-yl]spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321727
2'-amino-2,2,3'-trimethyl-6-pyridin-3-ylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321915
2'-amino-6-(2-fluoro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321924
2'-amino-6-(5-fluoro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322184

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).