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

C44H32BrCl2F2N7O5 — CID 159819879

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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine

N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 159819879) has the molecular formula C44H32BrCl2F2N7O5 and a molecular weight of 927.59 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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

• Compound Name: N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
• PubChem CID: 159819879
• Molecular Formula: C44H32BrCl2F2N7O5
• Molecular Weight: 927.59 g/mol
• Exact Mass: 925.10
• IUPAC Name: N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
• SMILES: Cc1cccnc1Cc1ccc2c(c1)[C@@]1(CCOC(N)=N1)c1cc(Cl)nc(F)c1O2.O=C(NC1=N[C@@]2(CCO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F)c1ccccc1
• InChI: InChI=1S/C22H14BrClFN3O3.C22H18ClFN4O2/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;1-12-3-2-7-26-16(12)10-13-4-5-17-14(9-13)22(6-8-29-21(25)28-22)15-11-18(23)27-20(24)19(15)30-17/h1-7,10-11H,8-9H2,(H,27,28,29);2-5,7,9,11H,6,8,10H2,1H3,(H2,25,28)/t2*22-/m00/s1
• InChIKey: NMCCLFQWATYIHD-DKHSGRLGSA-N
• XLogP: 9.44
• TPSA: 155.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.59
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?

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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 159819879) 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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine.

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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?

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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is Cc1cccnc1Cc1ccc2c(c1)[C@@]1(CCOC(N)=N1)c1cc(Cl)nc(F)c1O2.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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The InChIKey is NMCCLFQWATYIHD-DKHSGRLGSA-N. The full InChI is InChI=1S/C22H14BrClFN3O3.C22H18ClFN4O2/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;1-12-3-2-7-26-16(12)10-13-4-5-17-14(9-13)22(6-8-29-21(25)28-22)15-11-18(23)27-20(24)19(15)30-17/h1-7,10-11H,8-9H2,(H,27,28,29);2-5,7,9,11H,6,8,10H2,1H3,(H2,25,28)/t2*22-/m00/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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine?

N-[(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-yl]benzamide;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 927.59 g/mol, XLogP of 9.44, 3 rotatable bonds, 2 hydrogen bond donors, and 11 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;(4S)-3'-chloro-1'-fluoro-7'-[(3-methyl-2-pyridinyl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 159819879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).