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

C27H27F5N2O4 — CID 143455722

IUPAC1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
SMILESCC1=C(C(F)F)N2C(=NC1)C(CC(=O)O)OCc1cc(C(F)(F)F)ccc12.COc1ccccc1C1CC1
InChIInChI=1S/C17H15F5N2O3.C10H12O/c1-8-6-23-16-12(5-13(25)26)27-7-9-4-10(17(20,21)22)2-3-11(9)24(16)14(8)15(18)19;1-11-10-5-3-2-4-9(10)8-6-7-8/h2-4,12,15H,5-7H2,1H3,(H,25,26);2-5,8H,6-7H2,1H3
InChIKeyPVIPRJNCURVTQU-UHFFFAOYSA-N
MW538.51 g/mol
LogP6.41
Rot. Bonds5

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

1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid (PubChem CID 143455722) has the molecular formula C27H27F5N2O4 and a molecular weight of 538.51 g/mol. Its IUPAC name is 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
PubChem CID143455722
Molecular FormulaC27H27F5N2O4
Molecular Weight538.51 g/mol
Exact Mass538.19
IUPAC Name1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
SMILESCC1=C(C(F)F)N2C(=NC1)C(CC(=O)O)OCc1cc(C(F)(F)F)ccc12.COc1ccccc1C1CC1
InChIInChI=1S/C17H15F5N2O3.C10H12O/c1-8-6-23-16-12(5-13(25)26)27-7-9-4-10(17(20,21)22)2-3-11(9)24(16)14(8)15(18)19;1-11-10-5-3-2-4-9(10)8-6-7-8/h2-4,12,15H,5-7H2,1H3,(H,25,26);2-5,8H,6-7H2,1H3
InChIKeyPVIPRJNCURVTQU-UHFFFAOYSA-N
XLogP6.41
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The IUPAC name of 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid (CID 143455722) is 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid is CC1=C(C(F)F)N2C(=NC1)C(CC(=O)O)OCc1cc(C(F)(F)F)ccc12.COc1ccccc1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
The InChIKey is PVIPRJNCURVTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O3.C10H12O/c1-8-6-23-16-12(5-13(25)26)27-7-9-4-10(17(20,21)22)2-3-11(9)24(16)14(8)15(18)19;1-11-10-5-3-2-4-9(10)8-6-7-8/h2-4,12,15H,5-7H2,1H3,(H,25,26);2-5,8H,6-7H2,1H3.
What are the key properties of 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid?
1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid has a molecular weight of 538.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methoxybenzene;2-[1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 143455722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).