(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C22H20F3N3O4 — CID 56947829

IUPAC(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H20F3N3O4/c1-28-19(29)22(27-21(28)26)14-8-13(11-3-2-4-12(7-11)31-20(24)25)16(23)9-18(14)32-17-5-6-30-10-15(17)22/h2-4,7-9,15,17,20H,5-6,10H2,1H3,(H2,26,27)/t15-,17-,22-/m0/s1
InChIKeyAGVFDFBUWYREPQ-YHEJKZAPSA-N
MW447.41 g/mol
LogP2.87
Rot. Bonds3

About (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947829) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947829
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H20F3N3O4/c1-28-19(29)22(27-21(28)26)14-8-13(11-3-2-4-12(7-11)31-20(24)25)16(23)9-18(14)32-17-5-6-30-10-15(17)22/h2-4,7-9,15,17,20H,5-6,10H2,1H3,(H2,26,27)/t15-,17-,22-/m0/s1
InChIKeyAGVFDFBUWYREPQ-YHEJKZAPSA-N
XLogP2.87
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Related Compounds

(4aS,10R,10aS)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56948806
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-propylphenyl)-1H-imidazol-5(4H)-one
CID 16038399
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(3-fluoropropoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 16113206
(R)-2-amino-4-(3-butylphenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 16113965
(R)-2-amino-4-(3-(2,2-difluoroethoxy)-4-fluorophenyl)-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25069561
(R)-2-amino-4-(3-(cyclopropylethynyl)-4-fluorophenyl)-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25070193
(S)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 25070195
(R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-4-(4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25072741
(R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-4-(4-fluoro-3-(pent-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25073049
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52940942
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-pentylphenyl)-1H-imidazol-5(4H)-one
CID 52941021
(R)-2-amino-4-(3-(cyclopropylmethoxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52941677

Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947829) is (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is AGVFDFBUWYREPQ-YHEJKZAPSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-28-19(29)22(27-21(28)26)14-8-13(11-3-2-4-12(7-11)31-20(24)25)16(23)9-18(14)32-17-5-6-30-10-15(17)22/h2-4,7-9,15,17,20H,5-6,10H2,1H3,(H2,26,27)/t15-,17-,22-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 447.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).