(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine

C20H18ClFN2O3 — CID 67950257

IUPAC(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C20H18ClFN2O3/c1-19-4-5-25-17(19)20(10-26-18(23)24-20)15-8-11(2-3-16(15)27-19)12-6-13(21)9-14(22)7-12/h2-3,6-9,17H,4-5,10H2,1H3,(H2,23,24)/t17-,19+,20+/m1/s1
InChIKeyVESZGIKXMUJUJN-HOJAQTOUSA-N
MW388.83 g/mol
LogP3.63
Rot. Bonds1

About (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine

(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950257) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950257
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIInChI=1S/C20H18ClFN2O3/c1-19-4-5-25-17(19)20(10-26-18(23)24-20)15-8-11(2-3-16(15)27-19)12-6-13(21)9-14(22)7-12/h2-3,6-9,17H,4-5,10H2,1H3,(H2,23,24)/t17-,19+,20+/m1/s1
InChIKeyVESZGIKXMUJUJN-HOJAQTOUSA-N
XLogP3.63
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

(3S,4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67971178
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)-4a-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950145
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
(2S,4aS,9aR)-2'-amino-7-(3,5-difluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67970558
(4aR,10R,10aR)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950216
(4aS,10R,10aS)-8-(5-chloro-3-pyridinyl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67970604
CID 90054977
CID 90054977
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950034
(4aR)-2'-amino-7-(5-chloro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67950215
(4aS,10S,10aS)-8-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67971208
(4aR,5R,10aR)-7-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950241

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine (CID 67950257) is (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine is C[C@]12CCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2.
What is the InChIKey of (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is VESZGIKXMUJUJN-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-19-4-5-25-17(19)20(10-26-18(23)24-20)15-8-11(2-3-16(15)27-19)12-6-13(21)9-14(22)7-12/h2-3,6-9,17H,4-5,10H2,1H3,(H2,23,24)/t17-,19+,20+/m1/s1.
What are the key properties of (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine?
(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 388.83 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).