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

C19H12ClFN4O2 — CID 86640739

IUPAC(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H12ClFN4O2/c20-16-7-13-15(8-24-16)27-14-4-3-10(11-2-1-5-23-17(11)21)6-12(14)19(13)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1
InChIKeyPPQHTECSHFVUML-IBGZPJMESA-N
MW382.78 g/mol
LogP3.63
Rot. Bonds1

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

(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 86640739) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is (4S)-3'-chloro-7'-(2-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'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID86640739
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H12ClFN4O2/c20-16-7-13-15(8-24-16)27-14-4-3-10(11-2-1-5-23-17(11)21)6-12(14)19(13)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1
InChIKeyPPQHTECSHFVUML-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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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-chloro-7'-(2-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'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 86640739) is (4S)-3'-chloro-7'-(2-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'-(2-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'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of (4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is PPQHTECSHFVUML-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c20-16-7-13-15(8-24-16)27-14-4-3-10(11-2-1-5-23-17(11)21)6-12(14)19(13)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'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-3'-chloro-7'-(2-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'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 86640739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).