(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine

C20H18ClFN2O3 — CID 67950143

IUPAC(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C20H18ClFN2O3/c21-13-5-12(6-14(22)8-13)11-1-2-17-16(7-11)20(10-26-19(23)24-20)15-3-4-25-9-18(15)27-17/h1-2,5-8,15,18H,3-4,9-10H2,(H2,23,24)/t15-,18-,20-/m1/s1
InChIKeyDUKBXFIKVQSRBG-XFQXTVEOSA-N
MW388.83 g/mol
LogP3.48
Rot. Bonds1

About (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine

(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950143) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950143
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIInChI=1S/C20H18ClFN2O3/c21-13-5-12(6-14(22)8-13)11-1-2-17-16(7-11)20(10-26-19(23)24-20)15-3-4-25-9-18(15)27-17/h1-2,5-8,15,18H,3-4,9-10H2,(H2,23,24)/t15-,18-,20-/m1/s1
InChIKeyDUKBXFIKVQSRBG-XFQXTVEOSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine (CID 67950143) is (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine is NC1=N[C@@]2(CO1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12.
What is the InChIKey of (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is DUKBXFIKVQSRBG-XFQXTVEOSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c21-13-5-12(6-14(22)8-13)11-1-2-17-16(7-11)20(10-26-19(23)24-20)15-3-4-25-9-18(15)27-17/h1-2,5-8,15,18H,3-4,9-10H2,(H2,23,24)/t15-,18-,20-/m1/s1.
What are the key properties of (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine?
(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 388.83 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).