(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide

C18H14FN5O3 — CID 137378682

IUPAC(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESN#CN1CC[C@@]2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26)/t18-/m0/s1
InChIKeyCJALBJJHSYATKP-SFHVURJKSA-N
MW367.34 g/mol
LogP1.73
Rot. Bonds2

About (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide

(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 137378682) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

Compound Name(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
PubChem CID137378682
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESN#CN1CC[C@@]2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26)/t18-/m0/s1
InChIKeyCJALBJJHSYATKP-SFHVURJKSA-N
XLogP1.73
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The IUPAC name of (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (CID 137378682) is (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.
What is the SMILES notation for (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The canonical SMILES for (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is N#CN1CC[C@@]2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O.
What is the InChIKey of (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The InChIKey is CJALBJJHSYATKP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
(3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 367.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 137378682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).