(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C19H12ClFN4O2 — CID 86658490

IUPAC(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H12ClFN4O2/c20-17-5-14-16(8-24-17)27-15-2-1-10(11-3-12(21)7-23-6-11)4-13(15)19(14)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1
InChIKeyPDVQPGWZOJGAII-IBGZPJMESA-N
MW382.78 g/mol
LogP3.63
Rot. Bonds1

About (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 86658490) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID86658490
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H12ClFN4O2/c20-17-5-14-16(8-24-17)27-15-2-1-10(11-3-12(21)7-23-6-11)4-13(15)19(14)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1
InChIKeyPDVQPGWZOJGAII-IBGZPJMESA-N
XLogP3.63
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Amg-8718
CID 45254510
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(5s)-3-(5,6-Dihydro-2h-Pyran-3-Yl)-1-Fluoro-7-(2-Fluoropyridin-3-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine
CID 53465141
(5s)-7-(2-Fluoropyridin-3-Yl)-3-(2-Fluoropyridin-4-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine
CID 58466119
example 385 [US8883782]
CID 67436561
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 137348743
(4r,4a's,10a's)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950044
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a'r)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950241
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 45254127
(4S)-3'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 45254130

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 86658490) is (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is PDVQPGWZOJGAII-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c20-17-5-14-16(8-24-17)27-15-2-1-10(11-3-12(21)7-23-6-11)4-13(15)19(14)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1.
What are the key properties of (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 382.78 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-chloro-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 86658490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).