acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane

C24H26F3N2O4P — CID 143456099

IUPACacetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane
SMILESCC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)P)N3c3ccc(F)cc32)c1C
InChIInChI=1S/C22H22F3N2O2P.C2H4O2/c1-12-10-26-19-11-29-20(15-5-4-6-18(28-3)13(15)2)16-9-14(23)7-8-17(16)27(19)21(12)22(24,25)30;1-2(3)4/h4-9,20H,10-11,30H2,1-3H3;1H3,(H,3,4)/t20-;/m1./s1
InChIKeyOGHXDQIOGFJMEM-VEIFNGETSA-N
MW494.45 g/mol
LogP5.31
Rot. Bonds3

About acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane

acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane (PubChem CID 143456099) has the molecular formula C24H26F3N2O4P and a molecular weight of 494.45 g/mol. Its IUPAC name is acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane.

Molecular Properties

Compound Nameacetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane
PubChem CID143456099
Molecular FormulaC24H26F3N2O4P
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC Nameacetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane
SMILESCC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)P)N3c3ccc(F)cc32)c1C
InChIInChI=1S/C22H22F3N2O2P.C2H4O2/c1-12-10-26-19-11-29-20(15-5-4-6-18(28-3)13(15)2)16-9-14(23)7-8-17(16)27(19)21(12)22(24,25)30;1-2(3)4/h4-9,20H,10-11,30H2,1-3H3;1H3,(H,3,4)/t20-;/m1./s1
InChIKeyOGHXDQIOGFJMEM-VEIFNGETSA-N
XLogP5.31
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane?
The IUPAC name of acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane (CID 143456099) is acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane.
What is the SMILES notation for acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane?
The canonical SMILES for acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane is CC(=O)O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)P)N3c3ccc(F)cc32)c1C.
What is the InChIKey of acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane?
The InChIKey is OGHXDQIOGFJMEM-VEIFNGETSA-N. The full InChI is InChI=1S/C22H22F3N2O2P.C2H4O2/c1-12-10-26-19-11-29-20(15-5-4-6-18(28-3)13(15)2)16-9-14(23)7-8-17(16)27(19)21(12)22(24,25)30;1-2(3)4/h4-9,20H,10-11,30H2,1-3H3;1H3,(H,3,4)/t20-;/m1./s1.
What are the key properties of acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane?
acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane has a molecular weight of 494.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[difluoro-[(7R)-9-fluoro-7-(3-methoxy-2-methylphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]methyl]phosphane is sourced from PubChem (CID 143456099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).