(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate

C29H35F5N2O5 — CID 143456331

IUPAC(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate
SMILESCC.CCOC(C)=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC
InChIInChI=1S/C23H21F5N2O3.C4H8O2.C2H6/c1-12-10-29-18-11-33-20(14-5-4-6-17(31-2)21(14)32-3)15-9-13(23(26,27)28)7-8-16(15)30(18)19(12)22(24)25;1-3-6-4(2)5;1-2/h4-9,20,22H,10-11H2,1-3H3;3H2,1-2H3;1-2H3/t20-;;/m1../s1
InChIKeyJUTZCXUQJGSAAY-FAVHNTAZSA-N
MW586.60 g/mol
LogP7.20
Rot. Bonds5

About (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate

(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate (PubChem CID 143456331) has the molecular formula C29H35F5N2O5 and a molecular weight of 586.60 g/mol. Its IUPAC name is (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate.

Molecular Properties

Compound Name(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate
PubChem CID143456331
Molecular FormulaC29H35F5N2O5
Molecular Weight586.60 g/mol
Exact Mass586.25
IUPAC Name(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate
SMILESCC.CCOC(C)=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC
InChIInChI=1S/C23H21F5N2O3.C4H8O2.C2H6/c1-12-10-29-18-11-33-20(14-5-4-6-17(31-2)21(14)32-3)15-9-13(23(26,27)28)7-8-16(15)30(18)19(12)22(24)25;1-3-6-4(2)5;1-2/h4-9,20,22H,10-11H2,1-3H3;3H2,1-2H3;1-2H3/t20-;;/m1../s1
InChIKeyJUTZCXUQJGSAAY-FAVHNTAZSA-N
XLogP7.20
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate with MolForge

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Related Compounds

7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455730
(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455668
ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68916836
ethyl 2-[(4S,6R)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 159391015
ethyl 2-[(4S,6R)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 161305503
(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455707
[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
1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 70029120
(5R)-5-(3-methoxy-2-methylphenyl)-1-(2,2,2-trifluoroethanimidoyl)-7-(trifluoromethyl)-5H-4,1-benzoxazepin-2-imine
CID 143456387
ethyl 2-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68919081
ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916
ethyl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68922467

Frequently Asked Questions

What is the IUPAC name of (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate?
The IUPAC name of (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate (CID 143456331) is (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate.
What is the SMILES notation for (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate?
The canonical SMILES for (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate is CC.CCOC(C)=O.COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)F)N3c3ccc(C(F)(F)F)cc32)c1OC.
What is the InChIKey of (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate?
The InChIKey is JUTZCXUQJGSAAY-FAVHNTAZSA-N. The full InChI is InChI=1S/C23H21F5N2O3.C4H8O2.C2H6/c1-12-10-29-18-11-33-20(14-5-4-6-17(31-2)21(14)32-3)15-9-13(23(26,27)28)7-8-16(15)30(18)19(12)22(24)25;1-3-6-4(2)5;1-2/h4-9,20,22H,10-11H2,1-3H3;3H2,1-2H3;1-2H3/t20-;;/m1../s1.
What are the key properties of (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate?
(7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate has a molecular weight of 586.60 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(difluoromethyl)-7-(2,3-dimethoxyphenyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine;ethane;ethyl acetate is sourced from PubChem (CID 143456331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).