(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C23H22ClF3N2O3 — CID 143455919

IUPAC(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC
InChIInChI=1S/C23H22ClF3N2O3/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27/h5-10,13,20H,11H2,1-4H3/t13?,20-/m1/s1
InChIKeyMVQYIXIOXQRIDB-LCNBYPMKSA-N
MW466.89 g/mol
LogP5.92
Rot. Bonds3

About (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455919) has the molecular formula C23H22ClF3N2O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143455919
Molecular FormulaC23H22ClF3N2O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC Name(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC
InChIInChI=1S/C23H22ClF3N2O3/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27/h5-10,13,20H,11H2,1-4H3/t13?,20-/m1/s1
InChIKeyMVQYIXIOXQRIDB-LCNBYPMKSA-N
XLogP5.92
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine with MolForge

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Related Compounds

(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455668
acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455583
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
(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
2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622624
(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
(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-6-methyl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5H-4,1-benzoxazepin-2-one
CID 136657365
acetic acid;(7S)-9-chloro-7-(2,3-dichlorophenyl)-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzothiazepine
CID 143456238
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352702
(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135959139
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325

Frequently Asked Questions

What is the IUPAC name of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455919) is (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is COc1cccc([C@H]2OC(C)C3=NCC(C)=C(C(F)(F)F)N3c3cccc(Cl)c32)c1OC.
What is the InChIKey of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is MVQYIXIOXQRIDB-LCNBYPMKSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3/c1-12-11-28-22-13(2)32-20(14-7-5-10-17(30-3)19(14)31-4)18-15(24)8-6-9-16(18)29(22)21(12)23(25,26)27/h5-10,13,20H,11H2,1-4H3/t13?,20-/m1/s1.
What are the key properties of (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 466.89 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).