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

C22H21F2N3O4 — CID 56947700

IUPAC(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H21F2N3O4/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26)/t16-,18-,22-/m0/s1
InChIKeyQERRFQSEWKUWKZ-ZJBJCVSYSA-N
MW429.42 g/mol
LogP2.73
Rot. Bonds3

About (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947700) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947700
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name(4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H21F2N3O4/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26)/t16-,18-,22-/m0/s1
InChIKeyQERRFQSEWKUWKZ-ZJBJCVSYSA-N
XLogP2.73
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947700) is (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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]-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]-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)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is QERRFQSEWKUWKZ-ZJBJCVSYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-27-19(28)22(26-21(27)25)15-10-13(12-3-2-4-14(9-12)30-20(23)24)5-6-17(15)31-18-7-8-29-11-16(18)22/h2-6,9-10,16,18,20H,7-8,11H2,1H3,(H2,25,26)/t16-,18-,22-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-8-[3-(difluoromethoxy)phenyl]-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]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 429.42 g/mol, XLogP of 2.73, 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]-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).