(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine

C15H14ClFN4O2 — CID 118468807

IUPAC(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine
SMILESNC1(N)C=CC2=C(C1)[C@@]1(CCOC=N1)c1cc(Cl)nc(F)c1O2
InChIInChI=1S/C15H14ClFN4O2/c16-11-5-8-12(13(17)21-11)23-10-1-2-14(18,19)6-9(10)15(8)3-4-22-7-20-15/h1-2,5,7H,3-4,6,18-19H2/t15-/m1/s1
InChIKeyVAWDLSJKXPBTFB-OAHLLOKOSA-N
MW336.75 g/mol
LogP1.74
Rot. Bonds

About (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine

(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine (PubChem CID 118468807) has the molecular formula C15H14ClFN4O2 and a molecular weight of 336.75 g/mol. Its IUPAC name is (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine.

Molecular Properties

Compound Name(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine
PubChem CID118468807
Molecular FormulaC15H14ClFN4O2
Molecular Weight336.75 g/mol
Exact Mass336.08
IUPAC Name(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine
SMILESNC1(N)C=CC2=C(C1)[C@@]1(CCOC=N1)c1cc(Cl)nc(F)c1O2
InChIInChI=1S/C15H14ClFN4O2/c16-11-5-8-12(13(17)21-11)23-10-1-2-14(18,19)6-9(10)15(8)3-4-22-7-20-15/h1-2,5,7H,3-4,6,18-19H2/t15-/m1/s1
InChIKeyVAWDLSJKXPBTFB-OAHLLOKOSA-N
XLogP1.74
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine?
The IUPAC name of (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine (CID 118468807) is (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine.
What is the SMILES notation for (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine?
The canonical SMILES for (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine is NC1(N)C=CC2=C(C1)[C@@]1(CCOC=N1)c1cc(Cl)nc(F)c1O2.
What is the InChIKey of (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine?
The InChIKey is VAWDLSJKXPBTFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14ClFN4O2/c16-11-5-8-12(13(17)21-11)23-10-1-2-14(18,19)6-9(10)15(8)3-4-22-7-20-15/h1-2,5,7H,3-4,6,18-19H2/t15-/m1/s1.
What are the key properties of (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine?
(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine has a molecular weight of 336.75 g/mol, XLogP of 1.74, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine is sourced from PubChem (CID 118468807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).