(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine

C19H14F4N4O — CID 123331801

IUPAC(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine
SMILES[C-]#[N+]c1cncc(-c2ccc3c(c2)[C@@]2(CCC3(F)F)N=C(N)OCC2(F)F)c1
InChIInChI=1S/C19H14F4N4O/c1-25-13-6-12(8-26-9-13)11-2-3-14-15(7-11)17(4-5-18(14,20)21)19(22,23)10-28-16(24)27-17/h2-3,6-9H,4-5,10H2,(H2,24,27)/t17-/m1/s1
InChIKeyUWROUXZZLNMEIM-QGZVFWFLSA-N
MW390.34 g/mol
LogP4.36
Rot. Bonds1

About (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine

(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine (PubChem CID 123331801) has the molecular formula C19H14F4N4O and a molecular weight of 390.34 g/mol. Its IUPAC name is (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine.

Molecular Properties

Compound Name(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine
PubChem CID123331801
Molecular FormulaC19H14F4N4O
Molecular Weight390.34 g/mol
Exact Mass390.11
IUPAC Name(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine
SMILES[C-]#[N+]c1cncc(-c2ccc3c(c2)[C@@]2(CCC3(F)F)N=C(N)OCC2(F)F)c1
InChIInChI=1S/C19H14F4N4O/c1-25-13-6-12(8-26-9-13)11-2-3-14-15(7-11)17(4-5-18(14,20)21)19(22,23)10-28-16(24)27-17/h2-3,6-9H,4-5,10H2,(H2,24,27)/t17-/m1/s1
InChIKeyUWROUXZZLNMEIM-QGZVFWFLSA-N
XLogP4.36
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[(8R)-2'-amino-5,5,5',5'-tetrafluorospiro[6,7-dihydronaphthalene-8,4'-6H-1,3-oxazine]-2-yl]pyridine-3-carbonitrile
CID 71059889
5',5'-difluoro-5-pyrimidin-5-ylspiro[1,2-dihydroindene-3,4'-6H-1,3-oxazine]-2'-amine
CID 71059375
5',5'-difluoro-6-(5-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine
CID 71059678
CID 90246714
CID 90246714
5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile
CID 71617969
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
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
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
(4R)-5',5'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2',6-diamine
CID 89235676
5',5'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2',6-diamine
CID 89235962
3'-(3,3-difluoropyrrolidin-1-yl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67436461

Frequently Asked Questions

What is the IUPAC name of (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine?
The IUPAC name of (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine (CID 123331801) is (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine.
What is the SMILES notation for (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine?
The canonical SMILES for (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine is [C-]#[N+]c1cncc(-c2ccc3c(c2)[C@@]2(CCC3(F)F)N=C(N)OCC2(F)F)c1.
What is the InChIKey of (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine?
The InChIKey is UWROUXZZLNMEIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14F4N4O/c1-25-13-6-12(8-26-9-13)11-2-3-14-15(7-11)17(4-5-18(14,20)21)19(22,23)10-28-16(24)27-17/h2-3,6-9H,4-5,10H2,(H2,24,27)/t17-/m1/s1.
What are the key properties of (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine?
(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine has a molecular weight of 390.34 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine is sourced from PubChem (CID 123331801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).