7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C25H23F5N2O2 — CID 143455730

IUPAC7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1C1CC1
InChIInChI=1S/C25H23F5N2O2/c1-13-11-31-20-12-34-23(16-4-3-5-19(33-2)21(16)14-6-7-14)17-10-15(25(28,29)30)8-9-18(17)32(20)22(13)24(26)27/h3-5,8-10,14,23-24H,6-7,11-12H2,1-2H3
InChIKeyPFRFWKLWQLTXKD-UHFFFAOYSA-N
MW478.46 g/mol
LogP6.47
Rot. Bonds4

About 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455730) has the molecular formula C25H23F5N2O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143455730
Molecular FormulaC25H23F5N2O2
Molecular Weight478.46 g/mol
Exact Mass478.17
IUPAC Name7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1C1CC1
InChIInChI=1S/C25H23F5N2O2/c1-13-11-31-20-12-34-23(16-4-3-5-19(33-2)21(16)14-6-7-14)17-10-15(25(28,29)30)8-9-18(17)32(20)22(13)24(26)27/h3-5,8-10,14,23-24H,6-7,11-12H2,1-2H3
InChIKeyPFRFWKLWQLTXKD-UHFFFAOYSA-N
XLogP6.47
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455730) is 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is COc1cccc(C2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1C1CC1.
What is the InChIKey of 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is PFRFWKLWQLTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N2O2/c1-13-11-31-20-12-34-23(16-4-3-5-19(33-2)21(16)14-6-7-14)17-10-15(25(28,29)30)8-9-18(17)32(20)22(13)24(26)27/h3-5,8-10,14,23-24H,6-7,11-12H2,1-2H3.
What are the key properties of 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 478.46 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).