N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide

C22H14BrClFN3O3 — CID 89473225

IUPACN-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(CCO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F)c1ccccc1
InChIInChI=1S/C22H14BrClFN3O3/c23-13-6-7-16-14(10-13)22(15-11-17(24)26-19(25)18(15)31-16)8-9-30-21(28-22)27-20(29)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,27,28,29)/t22-/m0/s1
InChIKeyCFIFQUWHQPGFLU-QFIPXVFZSA-N
MW502.73 g/mol
LogP5.19
Rot. Bonds1

About N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide

N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide (PubChem CID 89473225) has the molecular formula C22H14BrClFN3O3 and a molecular weight of 502.73 g/mol. Its IUPAC name is N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide
PubChem CID89473225
Molecular FormulaC22H14BrClFN3O3
Molecular Weight502.73 g/mol
Exact Mass500.99
IUPAC NameN-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(CCO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F)c1ccccc1
InChIInChI=1S/C22H14BrClFN3O3/c23-13-6-7-16-14(10-13)22(15-11-17(24)26-19(25)18(15)31-16)8-9-30-21(28-22)27-20(29)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,27,28,29)/t22-/m0/s1
InChIKeyCFIFQUWHQPGFLU-QFIPXVFZSA-N
XLogP5.19
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide?
The IUPAC name of N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide (CID 89473225) is N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide.
What is the SMILES notation for N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide?
The canonical SMILES for N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide is O=C(NC1=N[C@@]2(CCO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F)c1ccccc1.
What is the InChIKey of N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide?
The InChIKey is CFIFQUWHQPGFLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H14BrClFN3O3/c23-13-6-7-16-14(10-13)22(15-11-17(24)26-19(25)18(15)31-16)8-9-30-21(28-22)27-20(29)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,27,28,29)/t22-/m0/s1.
What are the key properties of N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide?
N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide has a molecular weight of 502.73 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide is sourced from PubChem (CID 89473225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).