[1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane

C22H22BrClFN2O2P — CID 143455773

About [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane

[1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane (PubChem CID 143455773) has the molecular formula C22H22BrClFN2O2P and a molecular weight of 511.76 g/mol. Its IUPAC name is [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane.

Molecular Properties

• Compound Name: [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane
• PubChem CID: 143455773
• Molecular Formula: C22H22BrClFN2O2P
• Molecular Weight: 511.76 g/mol
• Exact Mass: 510.03
• IUPAC Name: [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane
• SMILES: COc1cccc([C@H]2OCC3=NCC(C)=C(C(C)(F)P)N3c3ccc(Br)cc32)c1Cl
• InChI: InChI=1S/C22H22BrClFN2O2P/c1-12-10-26-18-11-29-20(14-5-4-6-17(28-3)19(14)24)15-9-13(23)7-8-16(15)27(18)21(12)22(2,25)30/h4-9,20H,10-11,30H2,1-3H3/t20-,22?/m1/s1
• InChIKey: LNYJDLZLKVMGQO-PSDZMVHGSA-N
• XLogP: 6.28
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane?

The IUPAC name of [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane (CID 143455773) is [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane.

What is the SMILES notation for [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane?

The canonical SMILES for [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane is COc1cccc([C@H]2OCC3=NCC(C)=C(C(C)(F)P)N3c3ccc(Br)cc32)c1Cl.

What is the InChIKey of [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane?

The InChIKey is LNYJDLZLKVMGQO-PSDZMVHGSA-N. The full InChI is InChI=1S/C22H22BrClFN2O2P/c1-12-10-26-18-11-29-20(14-5-4-6-17(28-3)19(14)24)15-9-13(23)7-8-16(15)27(18)21(12)22(2,25)30/h4-9,20H,10-11,30H2,1-3H3/t20-,22?/m1/s1.

What are the key properties of [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane?

[1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane has a molecular weight of 511.76 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane is sourced from PubChem (CID 143455773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).