1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid

C24H21ClF3N3O4 — CID 143455785

IUPAC1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
SMILESCC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC(=O)O)OCc1cc(C#N)ccc12.COc1ccccc1Cl
InChIInChI=1S/C17H14F3N3O3.C7H7ClO/c1-9-7-22-16-13(5-14(24)25)26-8-11-4-10(6-21)2-3-12(11)23(16)15(9)17(18,19)20;1-9-7-5-3-2-4-6(7)8/h2-4,13H,5,7-8H2,1H3,(H,24,25);2-5H,1H3/t13-;/m0./s1
InChIKeyRWOUQFXSSDHSIS-ZOWNYOTGSA-N
MW507.90 g/mol
LogP5.34
Rot. Bonds3

About 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid

1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid (PubChem CID 143455785) has the molecular formula C24H21ClF3N3O4 and a molecular weight of 507.90 g/mol. Its IUPAC name is 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
PubChem CID143455785
Molecular FormulaC24H21ClF3N3O4
Molecular Weight507.90 g/mol
Exact Mass507.12
IUPAC Name1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
SMILESCC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC(=O)O)OCc1cc(C#N)ccc12.COc1ccccc1Cl
InChIInChI=1S/C17H14F3N3O3.C7H7ClO/c1-9-7-22-16-13(5-14(24)25)26-8-11-4-10(6-21)2-3-12(11)23(16)15(9)17(18,19)20;1-9-7-5-3-2-4-6(7)8/h2-4,13H,5,7-8H2,1H3,(H,24,25);2-5H,1H3/t13-;/m0./s1
InChIKeyRWOUQFXSSDHSIS-ZOWNYOTGSA-N
XLogP5.34
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid 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 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The IUPAC name of 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid (CID 143455785) is 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid is CC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC(=O)O)OCc1cc(C#N)ccc12.COc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The InChIKey is RWOUQFXSSDHSIS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H14F3N3O3.C7H7ClO/c1-9-7-22-16-13(5-14(24)25)26-8-11-4-10(6-21)2-3-12(11)23(16)15(9)17(18,19)20;1-9-7-5-3-2-4-6(7)8/h2-4,13H,5,7-8H2,1H3,(H,24,25);2-5H,1H3/t13-;/m0./s1.
What are the key properties of 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid has a molecular weight of 507.90 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 143455785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).